(2R)-3-(hydroxysulfanyl)propane-1,2-diol

• ChemBase ID: 1458
• Molecular Formular: C3H8O3S
• Molecular Mass: 124.15882
• Monoisotopic Mass: 124.01941512
• SMILES: OC[C@@H](O)CSO
• Canonical SMILES: OSC[C@@H](CO)O
• InChI: InChI=1S/C3H8O3S/c4-1-3(5)2-7-6/h3-6H,1-2H2/t3-/m1/s1
• InChIKey: DLQCXFUWHQZWJQ-GSVOUGTGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-(hydroxysulfanyl)propane-1,2-diol
• IUPAC Traditional name: @1-hydroxy-1-thio-glycerol
• Synonyms: 1-Hydroxy-1-Thio-Glycerol

Database IDs

• PubChem SID: 46507555; 160964917
• PubChem CID: 5289354

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.62712
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.123436
• LogD (pH = 7.4): -1.1234363
• Log P: -1.123436
• Molar Refractivity: 28.4756 cm^3
• Polarizability: 11.308845 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.77
• LOG S: 0.69
• Solubility (Water): 6.07e+02 g/l

DETAILS

DrugBank - DB01684

Drug information: experimental