hydrogen methyl (2R)-2-amino-3-sulfanylpropanoate chloride

• ChemBase ID: 288359
• Molecular Formular: C4H9ClNO2S-
• Molecular Mass: 170.63776
• Monoisotopic Mass: 170.00425221
• SMILES: [C@H](N)(CS)C(=O)OC.[Cl-]
• Canonical SMILES: COC(=O)[C@H](CS)N.[Cl-]
• InChI: InChI=1S/C4H9NO2S.ClH/c1-7-4(6)3(5)2-8;/h3,8H,2,5H2,1H3;1H/p-1/t3-;/m0./s1
• InChIKey: WHOHXJZQBJXAKL-DFWYDOINSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: hydrogen methyl (2R)-2-amino-3-sulfanylpropanoate chloride
• IUPAC Traditional name: hydrogen cysteine methyl ester chloride
• Synonyms: L-Cysteine methyl ester hydrochloride

Database IDs

• CAS Number: 18598-63-5
• MDL Number: MFCD00038998
• PubChem SID: 180673890
• PubChem CID: 73994924

CALCULATED PROPERTIES

• Acid pKa: 9.958875
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9473101
• LogD (pH = 7.4): -0.5501284
• Log P: -0.3842653
• Molar Refractivity: 32.9927 cm^3
• Polarizability: 13.479212 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%