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3-Methylbenzenethiol, TMS derivative

PubChem CID
12755162
Structure
3-Methylbenzenethiol, TMS derivative_small.png
3-Methylbenzenethiol, TMS derivative_3D_Structure.png
Molecular Formula
Synonyms
  • 3-Methylbenzenethiol, TMS derivative
  • SKKVUXTWPVWKRE-UHFFFAOYSA-N
  • 3-Methylbenzenethiol, S-trimethylsilyl-
Molecular Weight
196.39 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2007-02-08
  • Modify:
    2025-01-25

1 Structures

1.1 2D Structure

Chemical Structure Depiction
3-Methylbenzenethiol, TMS derivative.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

trimethyl-(3-methylphenyl)sulfanylsilane
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C10H16SSi/c1-9-6-5-7-10(8-9)11-12(2,3)4/h5-8H,1-4H3
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

SKKVUXTWPVWKRE-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CC1=CC(=CC=C1)S[Si](C)(C)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C10H16SSi
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
196.39 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
196.07419822 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
196.07419822 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
25.3 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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
139
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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 2019.01.04)

3.2 Experimental Properties

3.2.1 Kovats Retention Index

Semi-standard non-polar
1324.4

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

NIST Number
353006
Library
Main library
Total Peaks
135
m/z Top Peak
73
m/z 2nd Highest
181
m/z 3rd Highest
196
Thumbnail
Thumbnail

4.1.2 Other MS

MS Category
Experimental
MS Type
Other
MS Level
MS1
Instrument Type
in-silico QTOF
Ionization Mode
positive
Top 5 Peaks

73 100

196 68

91 38.30

195 34.60

181 29.20

Thumbnail
Thumbnail

6 Information Sources

CONTENTS