3-Acetamidothioanisole
PubChem CID
291818
Structure
Molecular Formula
Synonyms
- 3-Acetamidothioanisole
- 2524-78-9
- N-(3-(methylthio)phenyl)acetamide
- 3'-(Methylthio)acetanilide
- N-[3-(Methylsulfanyl)phenyl]acetamide
Molecular Weight
181.26 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-03-26
- Modify:2025-01-18
See also: N-Acetyl-3-methylthio-aniline (annotation moved to).
Chemical Structure Depiction
N-(3-methylsulfanylphenyl)acetamide
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C9H11NOS/c1-7(11)10-8-4-3-5-9(6-8)12-2/h3-6H,1-2H3,(H,10,11)
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
DFRHNWNBWOIBRW-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CC(=O)NC1=CC(=CC=C1)SC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C9H11NOS
Computed by PubChem 2.2 (PubChem release 2021.10.14)
- 3-Acetamidothioanisole
- 2524-78-9
- N-(3-(methylthio)phenyl)acetamide
- 3'-(Methylthio)acetanilide
- N-[3-(Methylsulfanyl)phenyl]acetamide
- N-(3-methylsulfanylphenyl)acetamide
- 3-Acetamido thioanisole
- Acetamide, N-[3-(methylthio)phenyl]-
- N-[3-(methylthio)phenyl]acetamide
- N-Acetyl-m-(methylthio)aniline
- MFCD00026135
- NSC157358
- WLN: 1VMR CS1
- MLS000701567
- SCHEMBL5208634
- Acetanilide, 3'-(methylthio)-
- CHEMBL1332250
- DTXSID80879519
- HMS2515C19
- HMS3377I16
- AKOS004072923
- AC-16442
- AS-13442
- N-[3-(Methylsulfanyl)phenyl]acetamide #
- SMR000229022
- CS-0206794
- M1671
- AN-652/40173320
- J-511495
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
181.26 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3
Property Value
2.1
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
181.05613515 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
181.05613515 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
54.4 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
12
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
161
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)
NIST Number
97004
Library
Main library
Total Peaks
72
m/z Top Peak
106
m/z 2nd Highest
43
m/z 3rd Highest
181
Thumbnail
NIST Number
385694
Library
Replicate library
Total Peaks
115
m/z Top Peak
106
m/z 2nd Highest
139
m/z 3rd Highest
181
Thumbnail
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
N-Acetyl-3-methylthio-aniline (annotation moved to)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=DFRHNWNBWOIBRW-UHFFFAOYSA-N
- CAS Common ChemistryLICENSEThe 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/N-[3-(Methylthio)phenyl]acetamidehttps://commonchemistry.cas.org/detail?cas_rn=2524-78-9
- DTP/NCILICENSEUnless 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
- EPA DSSToxACETAMIDE, N-[3-(METHYLTHIO)PHENYL]-https://comptox.epa.gov/dashboard/DTXSID80879519CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- ChEMBLLICENSEAccess to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).http://www.ebi.ac.uk/Information/termsofuse.html
- Japan Chemical Substance Dictionary (Nikkaji)
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-lawAcetamide, N-[3-(methylthio)phenyl]-http://www.nist.gov/srd/nist1a.cfm
- SpectraBaseAcetamide, N-[3-(methylthio)phenyl]-https://spectrabase.com/spectrum/J0NdlwljlC73'-(METHYLTHIO)ACETANILIDEhttps://spectrabase.com/spectrum/LQwXRChHjAG3'-(methylthio)acetanilidehttps://spectrabase.com/spectrum/D1WdnkTGyDu3'-(METHYLTHIO)ACETANILIDEhttps://spectrabase.com/spectrum/JDPh65fdffT
- Thieme ChemistryLICENSEThe 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/
- Wikidata3-Acetamidothioanisolehttps://www.wikidata.org/wiki/Q72434170
- PubChem
- GHS Classification (UNECE)GHS Classification Treehttp://www.unece.org/trans/danger/publi/ghs/ghs_welcome_e.html
- NORMAN Suspect List ExchangeLICENSEData: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0https://creativecommons.org/licenses/by/4.0/NORMAN Suspect List Exchange Classificationhttps://www.norman-network.com/nds/SLE/
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 388546865https://pubchem.ncbi.nlm.nih.gov/substance/388546865
CONTENTS