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

• ChemBase ID: 290321
• Molecular Formular: C5H11ClNO2S-
• Molecular Mass: 184.66434
• Monoisotopic Mass: 184.01990228
• SMILES: [C@H](N)(CS)C(=O)OCC.[Cl-]
• Canonical SMILES: CCOC(=O)[C@H](CS)N.[Cl-]
• InChI: InChI=1S/C5H11NO2S.ClH/c1-2-8-5(7)4(6)3-9;/h4,9H,2-3,6H2,1H3;1H/p-1/t4-;/m0./s1
• InChIKey: JFKJWWJOCJHMGV-WCCKRBBISA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 868-59-7
• MDL Number: MFCD00012631
• PubChem SID: 180675852
• PubChem CID: 72206607

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 9.958873
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5901924
• LogD (pH = 7.4): -0.19321659
• Log P: -0.027457334
• Molar Refractivity: 37.7413 cm^3
• Polarizability: 15.309788 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4

PROPERTIES

Product Information

• Purity: 98%