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Methyl phenyldithiocarbamate

PubChem CID
3032344
Structure
Methyl phenyldithiocarbamate_small.png
Methyl phenyldithiocarbamate_3D_Structure.png
Molecular Formula
Synonyms
  • Methyl phenyldithiocarbamate
  • Methyl dithiocarbanilate
  • Methyl N-phenyldithiocarbamate
  • 701-73-5
  • Carbamodithioic acid, phenyl-, methyl ester
Molecular Weight
183.3 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-03-26
  • Modify:
    2025-01-11

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Methyl phenyldithiocarbamate.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl N-phenylcarbamodithioate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C8H9NS2/c1-11-8(10)9-7-5-3-2-4-6-7/h2-6H,1H3,(H,9,10)
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

MOOSRNWDPWTOBF-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CSC(=S)NC1=CC=CC=C1
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C8H9NS2
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

2.3.2 UNII

2.3.3 DSSTox Substance ID

2.3.4 Nikkaji Number

2.3.5 NSC Number

2.3.6 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
183.3 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3
Property Value
3
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
183.01764164 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
183.01764164 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
69.4 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
11
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
130
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

1 of 5
View All
MoNA ID
MS Category
Experimental
MS Type
GC-MS
MS Level
MS1
Instrument
Unknown
Instrument Type
EI-B
Ionization Mode
positive
Top 5 Peaks

77 99.99

135 99.59

51 53.67

136 48.17

47 29.70

Thumbnail
Thumbnail
License
CC BY-NC-SA
2 of 5
View All
MoNA ID
MS Category
Experimental
MS Type
GC-MS
MS Level
MS1
Instrument
HITACHI M-60
Instrument Type
EI-B
Ionization Mode
positive
Top 5 Peaks

77 99.99

135 99.59

51 53.67

136 48.17

47 29.70

Thumbnail
Thumbnail
License
CC BY-NC-SA

4.1.2 Other MS

1 of 2
Authors
MASS SPECTROSCOPY SOC. OF JAPAN (MSSJ)
Instrument
Unknown
Instrument Type
EI-B
MS Level
MS
Ionization Mode
POSITIVE
Top 5 Peaks

77 999

135 996

51 537

136 482

47 297

Thumbnail
Thumbnail
License
CC BY-NC-SA
2 of 2
Authors
UBE SCIENTIFIC ANALYSIS LABORATORY
Instrument
HITACHI M-60
Instrument Type
EI-B
MS Level
MS
Ionization Mode
POSITIVE
Ionization
ENERGY 70 eV
Top 5 Peaks

77 999

135 996

51 537

136 482

47 297

Thumbnail
Thumbnail
License
CC BY-NC-SA

6 Chemical Vendors

7 Toxicity

7.1 Toxicological Information

7.1.1 Acute Effects

8 Literature

8.1 Consolidated References

8.2 Springer Nature References

8.3 Thieme References

8.4 Wiley References

9 Patents

9.1 Depositor-Supplied Patent Identifiers

9.2 WIPO PATENTSCOPE

9.3 Chemical Co-Occurrences in Patents

9.4 Chemical-Disease Co-Occurrences in Patents

10 Classification

10.1 ChemIDplus

10.2 EPA DSSTox Classification

10.3 EPA Substance Registry Services Tree

10.4 MolGenie Organic Chemistry Ontology

11 Information Sources

  1. CAS Common Chemistry
    LICENSE
    The data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc/4.0/
  2. ChemIDplus
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  3. DTP/NCI
    LICENSE
    Unless otherwise indicated, all text within NCI products is free of copyright and may be reused without our permission. Credit the National Cancer Institute as the source.
    https://www.cancer.gov/policies/copyright-reuse
  4. EPA DSSTox
    Carbamodithioic acid, phenyl-, methyl ester (9CI)
    https://comptox.epa.gov/dashboard/DTXSID80220380
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  5. FDA Global Substance Registration System (GSRS)
    LICENSE
    Unless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.
    https://www.fda.gov/about-fda/about-website/website-policies#linking
  6. Japan Chemical Substance Dictionary (Nikkaji)
  7. MassBank Europe
  8. MassBank of North America (MoNA)
    LICENSE
    The content of the MoNA database is licensed under CC BY 4.0.
    https://mona.fiehnlab.ucdavis.edu/documentation/license
  9. NIST Mass Spectrometry Data Center
    LICENSE
    Data covered by the Standard Reference Data Act of 1968 as amended.
    https://www.nist.gov/srd/public-law
    Carbamodithioic acid, phenyl-, methyl ester
    http://www.nist.gov/srd/nist1a.cfm
  10. SpectraBase
    Carbamodithioic acid, phenyl-, methyl ester
    https://spectrabase.com/spectrum/LzAIFC1hhC
    Methyl n-phenyldithiocarbamate
    https://spectrabase.com/spectrum/4kwbsIGBRg
  11. Springer Nature
  12. Thieme Chemistry
    LICENSE
    The Thieme Chemistry contribution within PubChem is provided under a CC-BY-NC-ND 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc-nd/4.0/
  13. Wikidata
    Carbamodithioic acid, phenyl-, methyl ester (9CI)
    https://www.wikidata.org/wiki/Q83097583
  14. Wiley
  15. PubChem
  16. EPA Substance Registry Services
  17. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  18. PATENTSCOPE (WIPO)
CONTENTS