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Benzyl mercaptan

CAT: 0024-sc-353053ASize: 100 gDry Ice: NoHazardous: No
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CAT#:0024-sc-353053ASize:100 g
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CAS Number
100-53-8

Chemical Information

Benzyl mercaptan

Benzyl thiol is a thiol that is toluene in which one of the methyl hydrogens has been replaced by a sulfanyl group. It has a role as a plant metabolite. It is a member of benzenes and a thiol. It derives from a hydride of a toluene.

CAS Number100-53-8
PubChem CID7509
IUPAC Namephenylmethanethiol
Molecular FormulaC7H8S
Molecular Weight124.21
XLogP2.4
Topological Polar Surface Area1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Heavy Atom Count8
Formal Charge0
Complexity55
SMILES
C1=CC=C(C=C1)CS
InChI
InChI=1S/C7H8S/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2
InChIKey
UENWRTRMUIOCKN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Benzyl mercaptan
CAS: 100-53-8
CID: 7509
Formula: C7H8S
MW: 124.21
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight124.21
XLogP32.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Exact Mass124.03467143
Monoisotopic Mass124.03467143
Topological Polar Surface Area1 Ų
Heavy Atom Count8
Formal Charge0
Complexity55.4
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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