(2R)-2-amino-3-(benzylsulfanyl)propan-1-ol

• ChemBase ID: 147663
• Molecular Formular: C10H15NOS
• Molecular Mass: 197.2972
• Monoisotopic Mass: 197.08743511
• SMILES: c1ccc(cc1)CSC[C@@H](CO)N
• Canonical SMILES: OC[C@H](CSCc1ccccc1)N
• InChI: InChI=1S/C10H15NOS/c11-10(6-12)8-13-7-9-4-2-1-3-5-9/h1-5,10,12H,6-8,11H2/t10-/m1/s1
• InChIKey: AUOITUNWAPLMBM-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-(benzylsulfanyl)propan-1-ol
• IUPAC Traditional name: (2R)-2-amino-3-(benzylsulfanyl)propan-1-ol
• Synonyms: (R)-2-Amino-3-(benzylthio)-1-propanol; S-Benzyl-L-cysteinol; (R)-2-氨基-3-(苄硫基)-1-丙醇; S-苄基-L-半胱胺醇

Database IDs

• CAS Number: 85803-43-6
• MDL Number: MFCD00235921
• PubChem SID: 24861304; 162241850
• PubChem CID: 13051960

CALCULATED PROPERTIES

• Acid pKa: 15.100466
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.823412
• LogD (pH = 7.4): -0.83056074
• Log P: 1.1572704
• Molar Refractivity: 57.669 cm^3
• Polarizability: 22.910353 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42-46 °C(lit.)
• Flash Point: 113 °C; 235 °F
• Optical Rotation: [α]20/D -49°, c = 1.4 in ethanol

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97%
• Linear Formula: C6H5CH2SCH2CH(NH2)CH2OH

DETAILS

Sigma Aldrich - 345253

Packaging
5 g in glass bottle