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[ (4-Chlorophenyl) thio]acetonitrile

CAT: 0926-FC127914Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0926-FC127914Size:250 mg
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CAS Number
18527-19-0
Synonyms
[ (4-Chlorophenyl) thio]-acetonitrile
MDL Number
MFCD00019832
Smiles
C1=CC (=CC=C1SCC#N) Cl
Molecular Formula
C8H6ClNS
Molecular Weight
183.66 g/mol
Controlled
No

Chemical Information

(4-Chlorophenylthio)acetonitrile
CAS Number18527-19-0
PubChem CID2778374
IUPAC Name2-(4-chlorophenyl)sulfanylacetonitrile
Molecular FormulaC8H6ClNS
Molecular Weight183.66
XLogP2.8
Topological Polar Surface Area49.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count11
Formal Charge0
Complexity155
SMILES
C1=CC(=CC=C1SCC#N)Cl
InChI
InChI=1S/C8H6ClNS/c9-7-1-3-8(4-2-7)11-6-5-10/h1-4H,6H2
InChIKey
WZXBUVDTYAPXOQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of (4-Chlorophenylthio)acetonitrile
CAS: 18527-19-0
CID: 2778374
Formula: C8H6ClNS
MW: 183.66
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight183.66
XLogP32.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass182.9909481
Monoisotopic Mass182.9909481
Topological Polar Surface Area49.1 Ų
Heavy Atom Count11
Formal Charge0
Complexity155
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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