5-(1-hydroxyethyl)-3-methyl-2-sulfanylideneimidazolidin-4-one

• ChemBase ID: 186385
• Molecular Formular: C6H10N2O2S
• Molecular Mass: 174.2208
• Monoisotopic Mass: 174.04629857
• SMILES: N1(C(=S)NC(C1=O)C(O)C)C
• Canonical SMILES: CC(C1NC(=S)N(C1=O)C)O
• InChI: InChI=1S/C6H10N2O2S/c1-3(9)4-5(10)8(2)6(11)7-4/h3-4,9H,1-2H3,(H,7,11)
• InChIKey: NPKGNZLCSOITLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-hydroxyethyl)-3-methyl-2-sulfanylideneimidazolidin-4-one
• IUPAC Traditional name: 5-(1-hydroxyethyl)-3-methyl-2-sulfanylideneimidazolidin-4-one

Database IDs

• PubChem SID: 164242295
• PubChem CID: 3764630

CALCULATED PROPERTIES

• Acid pKa: 11.007864
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.39824978
• LogD (pH = 7.4): -0.39835432
• Log P: -0.3982455
• Molar Refractivity: 44.3901 cm^3
• Polarizability: 17.487137 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds