3-(hydroxymethyl)-1λ6-thiolane-1,1-dione

• ChemBase ID: 247823
• Molecular Formular: C5H10O3S
• Molecular Mass: 150.1961
• Monoisotopic Mass: 150.03506518
• SMILES: S1(=O)(=O)CC(CC1)CO
• Canonical SMILES: OCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C5H10O3S/c6-3-5-1-2-9(7,8)4-5/h5-6H,1-4H2
• InChIKey: PJKMZHYNDJRIHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hydroxymethyl)-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-(hydroxymethyl)-1λ^6-thiolane-1,1-dione
• Synonyms: 3-(hydroxymethyl)-1$l^{6}-thiolane-1,1-dione; (1,1-dioxidotetrahydro-3-thienyl)methanol

Database IDs

• MDL Number: MFCD03038032
• PubChem SID: 164303733
• PubChem CID: 3694463

CALCULATED PROPERTIES

• Acid pKa: 15.42616
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6209449
• LogD (pH = 7.4): -1.6209449
• Log P: -1.6209449
• Molar Refractivity: 34.2095 cm^3
• Polarizability: 14.098563 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.452

Product Information

• Purity: 95%