3-(2-aminophenyl)sulfanylpropanenitrile

C9H10N2S — CID 2778332

IUPAC3-(2-aminophenyl)sulfanylpropanenitrile
SMILESN#CCCSc1ccccc1N
InChIInChI=1S/C9H10N2S/c10-6-3-7-12-9-5-2-1-4-8(9)11/h1-2,4-5H,3,7,11H2
InChIKeyQPVYTARWIXLUFZ-UHFFFAOYSA-N
MW178.26 g/mol
LogP2.27
Rot. Bonds3

About 3-(2-aminophenyl)sulfanylpropanenitrile

3-(2-aminophenyl)sulfanylpropanenitrile (PubChem CID 2778332) has the molecular formula C9H10N2S and a molecular weight of 178.26 g/mol. Its IUPAC name is 3-(2-aminophenyl)sulfanylpropanenitrile.

Molecular Properties

Compound Name3-(2-aminophenyl)sulfanylpropanenitrile
PubChem CID2778332
Molecular FormulaC9H10N2S
Molecular Weight178.26 g/mol
Exact Mass178.06
IUPAC Name3-(2-aminophenyl)sulfanylpropanenitrile
SMILESN#CCCSc1ccccc1N
InChIInChI=1S/C9H10N2S/c10-6-3-7-12-9-5-2-1-4-8(9)11/h1-2,4-5H,3,7,11H2
InChIKeyQPVYTARWIXLUFZ-UHFFFAOYSA-N
XLogP2.27
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.26
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(2-aminophenyl)sulfanylpropanenitrile 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 3-(2-aminophenyl)sulfanylpropanenitrile?
The IUPAC name of 3-(2-aminophenyl)sulfanylpropanenitrile (CID 2778332) is 3-(2-aminophenyl)sulfanylpropanenitrile.
What is the SMILES notation for 3-(2-aminophenyl)sulfanylpropanenitrile?
The canonical SMILES for 3-(2-aminophenyl)sulfanylpropanenitrile is N#CCCSc1ccccc1N.
What is the InChIKey of 3-(2-aminophenyl)sulfanylpropanenitrile?
The InChIKey is QPVYTARWIXLUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2S/c10-6-3-7-12-9-5-2-1-4-8(9)11/h1-2,4-5H,3,7,11H2.
What are the key properties of 3-(2-aminophenyl)sulfanylpropanenitrile?
3-(2-aminophenyl)sulfanylpropanenitrile has a molecular weight of 178.26 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)sulfanylpropanenitrile is sourced from PubChem (CID 2778332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).