ethyl (2R)-2-amino-3-sulfanylpropanoate hydrochloride

• ChemBase ID: 795727
• Molecular Formular: C5H12ClNO2S
• Molecular Mass: 185.67228
• Monoisotopic Mass: 185.02772731
• SMILES: Cl.C(=O)([C@H](CS)N)OCC
• 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/t4-;/m0./s1
• InChIKey: JFKJWWJOCJHMGV-WCCKRBBISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2R)-2-amino-3-sulfanylpropanoate hydrochloride
• IUPAC Traditional name: ethyl (2R)-2-amino-3-sulfanylpropanoate hydrochloride
• Synonyms: (R)-Ethyl 2-aMino-3-Mercaptopropanoate hydrochloride

Database IDs

• CAS Number: 868-59-7

CALCULATED PROPERTIES

• 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
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%