2-(6-benzylsulfanyl-3-pyridinyl)prop-2-enenitrile

C15H12N2S — CID 142548359

IUPAC2-(6-benzylsulfanyl-3-pyridinyl)prop-2-enenitrile
SMILESC=C(C#N)c1ccc(SCc2ccccc2)nc1
InChIInChI=1S/C15H12N2S/c1-12(9-16)14-7-8-15(17-10-14)18-11-13-5-3-2-4-6-13/h2-8,10H,1,11H2
InChIKeyHDIQVMBCBKGNKQ-UHFFFAOYSA-N
MW252.34 g/mol
LogP3.91
Rot. Bonds4

About 2-(6-benzylsulfanyl-3-pyridinyl)prop-2-enenitrile

2-(6-benzylsulfanyl-3-pyridinyl)prop-2-enenitrile (PubChem CID 142548359) has the molecular formula C15H12N2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 2-(6-benzylsulfanyl-3-pyridinyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(6-benzylsulfanyl-3-pyridinyl)prop-2-enenitrile
PubChem CID142548359
Molecular FormulaC15H12N2S
Molecular Weight252.34 g/mol
Exact Mass252.07
IUPAC Name2-(6-benzylsulfanyl-3-pyridinyl)prop-2-enenitrile
SMILESC=C(C#N)c1ccc(SCc2ccccc2)nc1
InChIInChI=1S/C15H12N2S/c1-12(9-16)14-7-8-15(17-10-14)18-11-13-5-3-2-4-6-13/h2-8,10H,1,11H2
InChIKeyHDIQVMBCBKGNKQ-UHFFFAOYSA-N
XLogP3.91
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2-(6-benzylsulfanyl-3-pyridinyl)prop-2-enenitrile with MolForge

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

Launch Full Analysis

Related Compounds

(6-benzylsulfanyl-3-pyridinyl)-phenylmethanone
CID 102546721
2-(6-benzylsulfanyl-3-pyridinyl)ethanol
CID 102546728
6-(pyridin-3-ylmethylsulfanyl)pyridine-3-carboxylic acid
CID 61299527
6-[(3-cyano-4-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 107878464
(1S)-1-(6-benzylsulfanyl-3-pyridinyl)propan-1-amine
CID 124502892
1-(6-benzylsulfanyl-3-pyridinyl)propan-2-amine
CID 80651207
N-[(6-benzylsulfanyl-3-pyridinyl)methyl]-2-methylpropan-2-amine
CID 80640209
2-benzylsulfanyl-5-bromopyridine;5-bromo-2-chloropyridine
CID 160822537
2-benzylsulfanyl-5-nitropyridine;6-benzylsulfanylpyridin-3-amine
CID 167555287
N-(6-benzylsulfanyl-3-pyridinyl)-N-hydroxymethanimidamide
CID 174378209
5-(1-cyanoethenyl)pyridine-2-carbonyl cyanide
CID 166919751
6-[(2-bromophenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 61299156

Frequently Asked Questions

What is the IUPAC name of 2-(6-benzylsulfanyl-3-pyridinyl)prop-2-enenitrile?
The IUPAC name of 2-(6-benzylsulfanyl-3-pyridinyl)prop-2-enenitrile (CID 142548359) is 2-(6-benzylsulfanyl-3-pyridinyl)prop-2-enenitrile.
What is the SMILES notation for 2-(6-benzylsulfanyl-3-pyridinyl)prop-2-enenitrile?
The canonical SMILES for 2-(6-benzylsulfanyl-3-pyridinyl)prop-2-enenitrile is C=C(C#N)c1ccc(SCc2ccccc2)nc1.
What is the InChIKey of 2-(6-benzylsulfanyl-3-pyridinyl)prop-2-enenitrile?
The InChIKey is HDIQVMBCBKGNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2S/c1-12(9-16)14-7-8-15(17-10-14)18-11-13-5-3-2-4-6-13/h2-8,10H,1,11H2.
What are the key properties of 2-(6-benzylsulfanyl-3-pyridinyl)prop-2-enenitrile?
2-(6-benzylsulfanyl-3-pyridinyl)prop-2-enenitrile has a molecular weight of 252.34 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-benzylsulfanyl-3-pyridinyl)prop-2-enenitrile is sourced from PubChem (CID 142548359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).