4-hydroxy-1λ4-thian-1-one

• ChemBase ID: 248053
• Molecular Formular: C5H10O2S
• Molecular Mass: 134.1967
• Monoisotopic Mass: 134.04015056
• SMILES: S1(=O)CCC(CC1)O
• Canonical SMILES: OC1CCS(=O)CC1
• InChI: InChI=1S/C5H10O2S/c6-5-1-3-8(7)4-2-5/h5-6H,1-4H2
• InChIKey: SCLZSKSUHKAOBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-1λ^4-thian-1-one
• IUPAC Traditional name: 4-hydroxy-1λ^4-thian-1-one
• Synonyms: 4-hydroxy-1$l^{4}-thian-1-one

Database IDs

• MDL Number: MFCD15201588
• PubChem SID: 164303963
• PubChem CID: 20229373

CALCULATED PROPERTIES

• Acid pKa: 15.228736
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7854276
• LogD (pH = 7.4): -1.7854276
• Log P: -1.7854276
• Molar Refractivity: 34.3941 cm^3
• Polarizability: 13.478432 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.392

Product Information

• Purity: 95%