(2R)-2-amino-3-[(2,2-dichloroethenyl)sulfanyl]propanoic acid

• ChemBase ID: 167164
• Molecular Formular: C5H7Cl2NO2S
• Molecular Mass: 216.08558
• Monoisotopic Mass: 214.95745483
• SMILES: C(=CSC[C@H](N)C(=O)O)(Cl)Cl
• Canonical SMILES: ClC(=CSC[C@@H](C(=O)O)N)Cl
• InChI: InChI=1S/C5H7Cl2NO2S/c6-4(7)2-11-1-3(8)5(9)10/h2-3H,1,8H2,(H,9,10)/t3-/m0/s1
• InChIKey: HTUPGSGHOGPTAF-VKHMYHEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-[(2,2-dichloroethenyl)sulfanyl]propanoic acid
• IUPAC Traditional name: (2R)-2-amino-3-[(2,2-dichloroethenyl)sulfanyl]propanoic acid
• Synonyms: S-(2,2-Dichloroethenyl)-L-cysteine; 3-[(2,2-Dichlorovinyl)thio]-L-alanine

Database IDs

• CAS Number: 3326-09-8
• PubChem SID: 162261297
• PubChem CID: 165104

CALCULATED PROPERTIES

• Acid pKa: 1.5302253
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5347222
• LogD (pH = 7.4): -1.5430639
• Log P: -1.534732
• Molar Refractivity: 57.2074 cm^3
• Polarizability: 18.681797 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol