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2-Methyl Diphenyl Sulfide

CAT: 0572-TRC-M353545-500MGSize: 500 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-M353545-500MGSize:500 mg
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CAS Number
13963-35-4
Hazard Statement
No Data Available
Smiles
Cc1ccccc1Sc2ccccc2
Molecular Formula
C13 H12 S
Molecular Weight
200.299
InChI
InChI=1S/C13H12S/c1-11-7-5-6-10-13(11)14-12-8-3-2-4-9-12/h2-10H,1H3
Additionnal Information
IUPAC name: 1-methyl-2-phenylsulfanylbenzene
Shipping Conditions
Room Temperature

Chemical Information

Benzene, 1-methyl-2-(phenylthio)-
CAS Number13963-35-4
PubChem CID139652
IUPAC Name1-methyl-2-phenylsulfanylbenzene
Molecular FormulaC13H12S
Molecular Weight200.30
XLogP4.4
Topological Polar Surface Area25.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Heavy Atom Count14
Formal Charge0
Complexity161
SMILES
CC1=CC=CC=C1SC2=CC=CC=C2
InChI
InChI=1S/C13H12S/c1-11-7-5-6-10-13(11)14-12-8-3-2-4-9-12/h2-10H,1H3
InChIKey
KXCVWFIROSGRRF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Benzene, 1-methyl-2-(phenylthio)-
CAS: 13963-35-4
CID: 139652
Formula: C13H12S
MW: 200.30
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight200.30
XLogP34.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Exact Mass200.06597156
Monoisotopic Mass200.06597156
Topological Polar Surface Area25.3 Ų
Heavy Atom Count14
Formal Charge0
Complexity161
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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