4-(2-phenylethylsulfanyl)benzonitrile

C15H13NS — CID 71455816

IUPAC4-(2-phenylethylsulfanyl)benzonitrile
SMILESN#Cc1ccc(SCCc2ccccc2)cc1
InChIInChI=1S/C15H13NS/c16-12-14-6-8-15(9-7-14)17-11-10-13-4-2-1-3-5-13/h1-9H,10-11H2
InChIKeyRGMRPDCULUSBNT-UHFFFAOYSA-N
MW239.34 g/mol
LogP3.89
Rot. Bonds4

About 4-(2-phenylethylsulfanyl)benzonitrile

4-(2-phenylethylsulfanyl)benzonitrile (PubChem CID 71455816) has the molecular formula C15H13NS and a molecular weight of 239.34 g/mol. Its IUPAC name is 4-(2-phenylethylsulfanyl)benzonitrile.

Molecular Properties

Compound Name4-(2-phenylethylsulfanyl)benzonitrile
PubChem CID71455816
Molecular FormulaC15H13NS
Molecular Weight239.34 g/mol
Exact Mass239.08
IUPAC Name4-(2-phenylethylsulfanyl)benzonitrile
SMILESN#Cc1ccc(SCCc2ccccc2)cc1
InChIInChI=1S/C15H13NS/c16-12-14-6-8-15(9-7-14)17-11-10-13-4-2-1-3-5-13/h1-9H,10-11H2
InChIKeyRGMRPDCULUSBNT-UHFFFAOYSA-N
XLogP3.89
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-(2-phenylethylsulfanyl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2-phenylethylsulfanyl)benzonitrile?
The IUPAC name of 4-(2-phenylethylsulfanyl)benzonitrile (CID 71455816) is 4-(2-phenylethylsulfanyl)benzonitrile.
What is the SMILES notation for 4-(2-phenylethylsulfanyl)benzonitrile?
The canonical SMILES for 4-(2-phenylethylsulfanyl)benzonitrile is N#Cc1ccc(SCCc2ccccc2)cc1.
What is the InChIKey of 4-(2-phenylethylsulfanyl)benzonitrile?
The InChIKey is RGMRPDCULUSBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NS/c16-12-14-6-8-15(9-7-14)17-11-10-13-4-2-1-3-5-13/h1-9H,10-11H2.
What are the key properties of 4-(2-phenylethylsulfanyl)benzonitrile?
4-(2-phenylethylsulfanyl)benzonitrile has a molecular weight of 239.34 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylethylsulfanyl)benzonitrile is sourced from PubChem (CID 71455816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).