2-aminobutane-1-thiol hydrochloride

• ChemBase ID: 244431
• Molecular Formular: C4H12ClNS
• Molecular Mass: 141.66278
• Monoisotopic Mass: 141.03789807
• SMILES: SCC(N)CC.Cl
• Canonical SMILES: CCC(CS)N.Cl
• InChI: InChI=1S/C4H11NS.ClH/c1-2-4(5)3-6;/h4,6H,2-3,5H2,1H3;1H
• InChIKey: AKQKZYCNKADSSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD23144003
• PubChem SID: 164300341
• PubChem CID: 6432425

CALCULATED PROPERTIES

• Acid pKa: 9.523119
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -2.2702496
• LogD (pH = 7.4): -1.3418723
• Log P: 0.5400547
• Molar Refractivity: 31.3365 cm^3
• Polarizability: 12.689076 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Hydrophobicity(logP): 0.586

Product Information

• Purity: 95%