(2R)-3-sulfanylpropane-1,2-diol

• ChemBase ID: 3504
• Molecular Formular: C3H8O2S
• Molecular Mass: 108.15942
• Monoisotopic Mass: 108.0245005
• SMILES: OC[C@@H](O)CS
• Canonical SMILES: OC[C@H](CS)O
• InChI: InChI=1S/C3H8O2S/c4-1-3(5)2-6/h3-6H,1-2H2/t3-/m1/s1
• InChIKey: PJUIMOJAAPLTRJ-GSVOUGTGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-sulfanylpropane-1,2-diol
• IUPAC Traditional name: @monothioglycerol
• Synonyms: Monothioglycerol

Database IDs

• PubChem SID: 160966943; 46508507
• PubChem CID: 447638

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.920233
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -0.7435674
• LogD (pH = 7.4): -0.74476665
• Log P: -0.7435521
• Molar Refractivity: 26.6987 cm^3
• Polarizability: 10.593116 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.29
• LOG S: -0.43
• Solubility (Water): 4.05e+01 g/l

DETAILS

DrugBank - DB03864

Drug information: experimental