2-(methylamino)-3-sulfanylpropanoic acid hydrochloride

• ChemBase ID: 85182
• Molecular Formular: C4H10ClNO2S
• Molecular Mass: 171.6457
• Monoisotopic Mass: 171.01207725
• SMILES: O=C(C(NC)CS)O.Cl
• Canonical SMILES: CNC(C(=O)O)CS.Cl
• InChI: InChI=1S/C4H9NO2S.ClH/c1-5-3(2-8)4(6)7;/h3,5,8H,2H2,1H3,(H,6,7);1H
• InChIKey: SFZVXTJDDOYGIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)-3-sulfanylpropanoic acid hydrochloride
• IUPAC Traditional name: 2-(methylamino)-3-sulfanylpropanoic acid hydrochloride
• Synonyms: 3-Thio-2-(methylamino)propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD00832046
• PubChem SID: 162072298
• PubChem CID: 2795199

CALCULATED PROPERTIES

• Acid pKa: 2.0196123
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.5688791
• LogD (pH = 7.4): -2.57184
• Log P: -2.5688827
• Molar Refractivity: 32.9982 cm^3
• Polarizability: 13.238002 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful