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2-Methyl-5- (phenylthio) benzonitrile

CAT: 0127-OR1086028-01Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1086028-01Size:250 mg
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CAS Number
1823491-43-5
MDL Number
MFCD22483432
Purity
95%
Smiles
S (c1cc (C#N) c (C) cc1) c1ccccc1

Chemical Information

2-Methyl-5-(phenylthio)benzonitrile
CAS Number1823491-43-5
PubChem CID91875683
IUPAC Name2-methyl-5-phenylsulfanylbenzonitrile
Molecular FormulaC14H11NS
Molecular Weight225.31
XLogP4.1
Topological Polar Surface Area49.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count16
Formal Charge0
Complexity261
SMILES
CC1=C(C=C(C=C1)SC2=CC=CC=C2)C#N
InChI
InChI=1S/C14H11NS/c1-11-7-8-14(9-12(11)10-15)16-13-5-3-2-4-6-13/h2-9H,1H3
InChIKey
RRAAEAOJNDYARA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Methyl-5-(phenylthio)benzonitrile
CAS: 1823491-43-5
CID: 91875683
Formula: C14H11NS
MW: 225.31
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight225.31
XLogP34.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass225.06122053
Monoisotopic Mass225.06122053
Topological Polar Surface Area49.1 Ų
Heavy Atom Count16
Formal Charge0
Complexity261
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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