{2-[(4-Chloro-3-methoxyphenyl)sulfanyl]phenyl}acetonitrile

HCID 12374611

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Basic information

CAS: 61150-52-5
Standard SMILES: COc1cc(Sc2ccccc2CC#N)ccc1Cl
InChIKey: AFYLHCHMUCXZMW-UHFFFAOYSA-N
Molecular formula: C15H12ClNOS
Average molar mass: 289.8 g/mol
Monoisotopic mass: 289.0328129

Names & identifiers

Preferred name: {2-[(4-Chloro-3-methoxyphenyl)sulfanyl]phenyl}acetonitrile
IUPAC: 2-[2-(4-chloro-3-methoxyphenyl)sulfanylphenyl]acetonitrile

Names & synonyms

61150-52-5SCHEMBL11481188{2-[(4-Chloro-3-methoxyphenyl)sulfanyl]phenyl}acetonitrileDTXSID40495017AFYLHCHMUCXZMW-UHFFFAOYSA-N2-(4-chloro-3-methoxyphenylthio)phenylacetonitrile

Database identifiers

CAS: 61150-52-5
PubChem CID: 12374611
DTXSID: DTXSID40495017

Properties

Computed structural properties

XLogP: 4.2
Topological polar surface area: 58.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 19
Formal charge: 0
Complexity: 329

Related reactions

1 records

New reaction record

HRID 1732772As reactantuspto-grants-1980_12

Compound notes

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