hydrogen 2-amino-3-sulfanylpropanoic acid chloride

• ChemBase ID: 293748
• Molecular Formular: C3H7ClNO2S-
• Molecular Mass: 156.61118
• Monoisotopic Mass: 155.98860215
• SMILES: C(S)C(N)C(=O)O.[Cl-]
• Canonical SMILES: NC(C(=O)O)CS.[Cl-]
• InChI: InChI=1S/C3H7NO2S.ClH/c4-2(1-7)3(5)6;/h2,7H,1,4H2,(H,5,6);1H/p-1
• InChIKey: IFQSXNOEEPCSLW-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: hydrogen 2-amino-3-sulfanylpropanoic acid chloride
• IUPAC Traditional name: hydrogen cysteine chloride
• Synonyms: 2-Amino-3-mercaptopropanoic acid hydrochloride

Database IDs

• CAS Number: 10318-18-0
• MDL Number: MFCD00064552
• PubChem SID: 180679279
• PubChem CID: 53395091

CALCULATED PROPERTIES

• Acid pKa: 2.3459952
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.7920592
• LogD (pH = 7.4): -2.8006835
• Log P: -2.7921333
• Molar Refractivity: 28.2236 cm^3
• Polarizability: 11.415023 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%