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4- (Methylthio) benzonitrile

CAT: 0024-sc-232289Size: 5 gDry Ice: NoHazardous: No
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CAT#:0024-sc-232289Size:5 g
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CAS Number
21382-98-9

Chemical Information

4-(Methylthio)benzonitrile
CAS Number21382-98-9
PubChem CID590960
IUPAC Name4-methylsulfanylbenzonitrile
Molecular FormulaC8H7NS
Molecular Weight149.21
XLogP2.5
Topological Polar Surface Area49.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count10
Formal Charge0
Complexity139
SMILES
CSC1=CC=C(C=C1)C#N
InChI
InChI=1S/C8H7NS/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,1H3
InChIKey
RPVGEEHGKIFQFO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-(Methylthio)benzonitrile
CAS: 21382-98-9
CID: 590960
Formula: C8H7NS
MW: 149.21
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight149.21
XLogP32.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass149.02992040
Monoisotopic Mass149.02992040
Topological Polar Surface Area49.1 Ų
Heavy Atom Count10
Formal Charge0
Complexity139
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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