(2R)-2-amino-3-(prop-2-en-1-ylsulfanyl)propane-1,1-diol

• ChemBase ID: 129345
• Molecular Formular: C6H13NO2S
• Molecular Mass: 163.23792
• Monoisotopic Mass: 163.06669966
• SMILES: OC(O)[C@@H](N)CSCC=C
• Canonical SMILES: C=CCSC[C@@H](C(O)O)N
• InChI: InChI=1S/C6H13NO2S/c1-2-3-10-4-5(7)6(8)9/h2,5-6,8-9H,1,3-4,7H2/t5-/m0/s1
• InChIKey: WRHLYKLSIBWCTJ-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-(prop-2-en-1-ylsulfanyl)propane-1,1-diol
• IUPAC Traditional name: S-allyl cysteine
• Synonyms: S-2-propenyl-L-cysteine; S-allyl-laevo-cysteine; S-allylcysteine; S-Allyl cysteine

Database IDs

• CAS Number: 21593-77-1
• PubChem SID: 162223639
• PubChem CID: 57461954
• Chemspider ID: 21106477
• Wikipedia Title: S-Allyl_cysteine

CALCULATED PROPERTIES

• Acid pKa: 11.838073
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.070487
• LogD (pH = 7.4): -1.6777259
• Log P: -0.20017676
• Molar Refractivity: 43.249 cm^3
• Polarizability: 17.376654 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219-220 °C
• Density: 1.191 ± 0.06 g/cm^3