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1,3-Dimethyl-2-[(methylsulfanyl)methoxy]benzene

PubChem CID
13031534
Structure
1,3-Dimethyl-2-[(methylsulfanyl)methoxy]benzene_small.png
1,3-Dimethyl-2-[(methylsulfanyl)methoxy]benzene_3D_Structure.png
Molecular Formula
Synonyms
  • 1,3-dimethyl-2-[(methylsulfanyl)methoxy]benzene
  • 87606-69-7
  • DTXSID00515745
  • IIQFMHFUFAUVEA-UHFFFAOYSA-N
  • 2,6-dimethylphenyl (methylsulfanyl)methyl ether
Molecular Weight
182.28 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2007-02-08
  • Modify:
    2025-01-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
1,3-Dimethyl-2-[(methylsulfanyl)methoxy]benzene.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1,3-dimethyl-2-(methylsulfanylmethoxy)benzene
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C10H14OS/c1-8-5-4-6-9(2)10(8)11-7-12-3/h4-6H,7H2,1-3H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

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

2.1.4 SMILES

CC1=C(C(=CC=C1)C)OCSC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C10H14OS
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

87606-69-7

2.3.2 DSSTox Substance ID

2.3.3 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
182.28 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3
Property Value
3.8
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
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
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
182.07653624 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
182.07653624 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
34.5Ų
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
117
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 2
NIST Number
404887
Library
Main library
Total Peaks
45
m/z Top Peak
61
m/z 2nd Highest
77
m/z 3rd Highest
182
Thumbnail
Thumbnail
2 of 2
Source of Spectrum
JX-2012-926
Copyright
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail

6 Chemical Vendors

7 Information Sources

  1. EPA DSSTox
    1,3-Dimethyl-2-[(methylsulfanyl)methoxy]benzene
    https://comptox.epa.gov/dashboard/DTXSID00515745
  2. 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
    2,6-dimethylphenyl (methylsulfanyl)methyl ether
    http://www.nist.gov/srd/nist1a.cfm
  3. SpectraBase
    ((2,6-Dimethylphenoxy)methyl)(methyl)sulfane
    https://spectrabase.com/spectrum/FH9UYXcGuRW
  4. Wikidata
    1,3-Dimethyl-2-[(methylsulfanyl)methoxy]benzene
    https://www.wikidata.org/wiki/Q82376801
  5. PubChem
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