3-aminopropane-1-thiol

• ChemBase ID: 279031
• Molecular Formular: C3H9NS
• Molecular Mass: 91.17526
• Monoisotopic Mass: 91.04557029
• SMILES: SCCCN
• Canonical SMILES: NCCCS
• InChI: InChI=1S/C3H9NS/c4-2-1-3-5/h5H,1-4H2
• InChIKey: IYGAMTQMILRCCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminopropane-1-thiol
• IUPAC Traditional name: mercaptopropylamine
• Synonyms: 3-aminopropane-1-thiol

Database IDs

• MDL Number: MFCD01697646
• PubChem SID: 164334941
• PubChem CID: 97436

CALCULATED PROPERTIES

• Molar Refractivity: 27.1051 cm^3
• Polarizability: 10.843038 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 9.861122
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -3.0168507
• LogD (pH = 7.4): -2.3537498
• Log P: -0.2906836

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.171

Product Information

• Purity: 95%