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1-Methyl-4-{2-methyl-2-[(propan-2-yl)sulfanyl]propane-1-sulfonyl}benzene

PubChem CID
13216117
Structure
1-Methyl-4-{2-methyl-2-[(propan-2-yl)sulfanyl]propane-1-sulfonyl}benzene_small.png
1-Methyl-4-{2-methyl-2-[(propan-2-yl)sulfanyl]propane-1-sulfonyl}benzene_3D_Structure.png
Molecular Formula
Synonyms
  • 89647-17-6
  • DTXSID00528956
  • 1-Methyl-4-{2-methyl-2-[(propan-2-yl)sulfanyl]propane-1-sulfonyl}benzene
Molecular Weight
286.5 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2007-02-08
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
1-Methyl-4-{2-methyl-2-[(propan-2-yl)sulfanyl]propane-1-sulfonyl}benzene.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-methyl-4-(2-methyl-2-propan-2-ylsulfanylpropyl)sulfonylbenzene
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C14H22O2S2/c1-11(2)17-14(4,5)10-18(15,16)13-8-6-12(3)7-9-13/h6-9,11H,10H2,1-5H3
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

RFWWKOOKOHEAEW-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

CC1=CC=C(C=C1)S(=O)(=O)CC(C)(C)SC(C)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C14H22O2S2
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 CAS

89647-17-6

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
286.5 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
3.6
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
286.10612229 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
286.10612229 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
67.8 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
18
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
344
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
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)

5 Chemical Vendors

6 Information Sources

  1. EPA DSSTox
    1-Methyl-4-{2-methyl-2-[(propan-2-yl)sulfanyl]propane-1-sulfonyl}benzene
    https://comptox.epa.gov/dashboard/DTXSID00528956
  2. Wikidata
    1-Methyl-4-{2-methyl-2-[(propan-2-yl)sulfanyl]propane-1-sulfonyl}benzene
    https://www.wikidata.org/wiki/Q82398992
  3. PubChem
CONTENTS