2-{[(2-aminoethyl)sulfanyl]methyl}benzonitrile hydrochloride

• ChemBase ID: 249274
• Molecular Formular: C10H13ClN2S
• Molecular Mass: 228.74162
• Monoisotopic Mass: 228.04879711
• SMILES: N#Cc1c(CSCCN)cccc1.Cl
• Canonical SMILES: NCCSCc1ccccc1C#N.Cl
• InChI: InChI=1S/C10H12N2S.ClH/c11-5-6-13-8-10-4-2-1-3-9(10)7-12;/h1-4H,5-6,8,11H2;1H
• InChIKey: KQBNUSRUEJLIGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-aminoethyl)sulfanyl]methyl}benzonitrile hydrochloride
• IUPAC Traditional name: 2-{[(2-aminoethyl)sulfanyl]methyl}benzonitrile hydrochloride
• Synonyms: 2-{[(2-aminoethyl)thio]methyl}benzonitrile hydrochloride

Database IDs

• MDL Number: MFCD06682721
• PubChem SID: 164305184
• PubChem CID: 16247892

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3613781
• LogD (pH = 7.4): -0.592033
• Log P: 1.6437016
• Molar Refractivity: 57.4281 cm^3
• Polarizability: 22.284103 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114°C
• Hydrophobicity(logP): 1.556

Product Information

• Purity: 95%
• Salt Data: HCl