3-Methylbenzenethiol, TMS derivative
PubChem CID
12755162
Structure
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
Chemical Structure Depiction
trimethyl-(3-methylphenyl)sulfanylsilane
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
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)
SKKVUXTWPVWKRE-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CC1=CC(=CC=C1)S[Si](C)(C)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C10H16SSi
Computed by PubChem 2.1 (PubChem release 2019.06.18)
Property Name
Property Value
Reference
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)
Semi-standard non-polar
1324.4
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
MoNA ID
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
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Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- MassBank of North America (MoNA)LICENSEThe content of the MoNA database is licensed under CC BY 4.0.https://mona.fiehnlab.ucdavis.edu/documentation/license
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-law3-Methylbenzenethiol, TMS derivativehttp://www.nist.gov/srd/nist1a.cfm
- PubChem
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