2-(propylsulfanyl)ethan-1-amine hydrochloride

• ChemBase ID: 55332
• Molecular Formular: C5H14ClNS
• Molecular Mass: 155.68936
• Monoisotopic Mass: 155.05354813
• SMILES: S(CCN)CCC.Cl
• Canonical SMILES: CCCSCCN.Cl
• InChI: InChI=1S/C5H13NS.ClH/c1-2-4-7-5-3-6;/h2-6H2,1H3;1H
• InChIKey: ASKDEKQSQQRECM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propylsulfanyl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(propylsulfanyl)ethanamine hydrochloride
• Synonyms: [2-(Propylthio)ethyl]amine hydrochloride

Database IDs

• CAS Number: 36517-93-8
• MDL Number: MFCD16038575
• PubChem SID: 162060095
• PubChem CID: 50998511

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.0630012
• LogD (pH = 7.4): -1.298441
• Log P: 0.9424627
• Molar Refractivity: 36.3665 cm^3
• Polarizability: 14.540572 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false