4-[(4-chlorophenyl)sulfanylmethyl]benzonitrile

C14H10ClNS — CID 2803728

IUPAC4-[(4-chlorophenyl)sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C14H10ClNS/c15-13-5-7-14(8-6-13)17-10-12-3-1-11(9-16)2-4-12/h1-8H,10H2
InChIKeySYAXLNUEYINJCW-UHFFFAOYSA-N
MW259.76 g/mol
LogP4.50
Rot. Bonds3

About 4-[(4-chlorophenyl)sulfanylmethyl]benzonitrile

4-[(4-chlorophenyl)sulfanylmethyl]benzonitrile (PubChem CID 2803728) has the molecular formula C14H10ClNS and a molecular weight of 259.76 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[(4-chlorophenyl)sulfanylmethyl]benzonitrile
PubChem CID2803728
Molecular FormulaC14H10ClNS
Molecular Weight259.76 g/mol
Exact Mass259.02
IUPAC Name4-[(4-chlorophenyl)sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C14H10ClNS/c15-13-5-7-14(8-6-13)17-10-12-3-1-11(9-16)2-4-12/h1-8H,10H2
InChIKeySYAXLNUEYINJCW-UHFFFAOYSA-N
XLogP4.50
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.76
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[(4-chlorophenyl)sulfanylmethyl]benzonitrile (CID 2803728) is 4-[(4-chlorophenyl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[(4-chlorophenyl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[(4-chlorophenyl)sulfanylmethyl]benzonitrile is N#Cc1ccc(CSc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)sulfanylmethyl]benzonitrile?
The InChIKey is SYAXLNUEYINJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNS/c15-13-5-7-14(8-6-13)17-10-12-3-1-11(9-16)2-4-12/h1-8H,10H2.
What are the key properties of 4-[(4-chlorophenyl)sulfanylmethyl]benzonitrile?
4-[(4-chlorophenyl)sulfanylmethyl]benzonitrile has a molecular weight of 259.76 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 2803728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).