1-aminopropane-2-thiol hydrochloride

• ChemBase ID: 238692
• Molecular Formular: C3H10ClNS
• Molecular Mass: 127.6362
• Monoisotopic Mass: 127.02224801
• SMILES: SC(CN)C.Cl
• Canonical SMILES: CC(CN)S.Cl
• InChI: InChI=1S/C3H9NS.ClH/c1-3(5)2-4;/h3,5H,2,4H2,1H3;1H
• InChIKey: HCZBCEYVAPRCDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-aminopropane-2-thiol hydrochloride
• IUPAC Traditional name: 1-aminopropane-2-thiol hydrochloride
• Synonyms: 1-aminopropane-2-thiol hydrochloride

Database IDs

• MDL Number: MFCD01697648
• PubChem SID: 164294602
• PubChem CID: 145727

CALCULATED PROPERTIES

• Acid pKa: 9.392402
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -2.8044379
• LogD (pH = 7.4): -1.7745881
• Log P: -0.020847848
• Molar Refractivity: 26.7847 cm^3
• Polarizability: 10.844473 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C
• Hydrophobicity(logP): 0.057

Product Information

• Purity: 95%