thiolan-3-ol

• ChemBase ID: 269191
• Molecular Formular: C4H8OS
• Molecular Mass: 104.17072
• Monoisotopic Mass: 104.02958588
• SMILES: S1CCC(O)C1
• Canonical SMILES: OC1CSCC1
• InChI: InChI=1S/C4H8OS/c5-4-1-2-6-3-4/h4-5H,1-3H2
• InChIKey: BJYXNFYVCZIXQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thiolan-3-ol
• IUPAC Traditional name: thiolan-3-ol
• Synonyms: thiolan-3-ol; tetrahydro-3-thiopheneol

Database IDs

• CAS Number: 3334-05-2
• MDL Number: MFCD00121060
• PubChem SID: 164325101
• PubChem CID: 315652

CALCULATED PROPERTIES

• Acid pKa: 14.873807
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.11821596
• LogD (pH = 7.4): 0.118215956
• Log P: 0.11821596
• Molar Refractivity: 28.003 cm^3
• Polarizability: 11.05488 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.103

Product Information

• Purity: 95%