[(3-aminopropyl)sulfanyl]benzene hydrochloride

• ChemBase ID: 233866
• Molecular Formular: C9H14ClNS
• Molecular Mass: 203.73216
• Monoisotopic Mass: 203.05354813
• SMILES: S(c1ccccc1)CCCN.Cl
• Canonical SMILES: NCCCSc1ccccc1.Cl
• InChI: InChI=1S/C9H13NS.ClH/c10-7-4-8-11-9-5-2-1-3-6-9;/h1-3,5-6H,4,7-8,10H2;1H
• InChIKey: RAVLSRNUQXYLQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-aminopropyl)sulfanyl]benzene hydrochloride
• IUPAC Traditional name: [(3-aminopropyl)sulfanyl]benzene hydrochloride
• Synonyms: 3-(phenylthio)propan-1-amine hydrochloride

Database IDs

• CAS Number: 2015-09-0
• MDL Number: MFCD08447166
• PubChem SID: 164289776
• PubChem CID: 13018770

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.2627991
• LogD (pH = 7.4): -0.8279174
• Log P: 1.7606609
• Molar Refractivity: 51.6813 cm^3
• Polarizability: 20.46496 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 2.174

Product Information

• Purity: 95%
• Salt Data: HCl