oxane-3-thiol

• ChemBase ID: 248850
• Molecular Formular: C5H10OS
• Molecular Mass: 118.1973
• Monoisotopic Mass: 118.04523594
• SMILES: O1CC(S)CCC1
• Canonical SMILES: SC1CCCOC1
• InChI: InChI=1S/C5H10OS/c7-5-2-1-3-6-4-5/h5,7H,1-4H2
• InChIKey: VVBLDFMSWYQTJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxane-3-thiol
• IUPAC Traditional name: oxane-3-thiol
• Synonyms: oxane-3-thiol

Database IDs

• MDL Number: MFCD19669794
• PubChem SID: 164304760
• PubChem CID: 13863186

CALCULATED PROPERTIES

• Acid pKa: 9.833235
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.96963096
• LogD (pH = 7.4): 0.96816623
• Log P: 0.9696497
• Molar Refractivity: 32.6708 cm^3
• Polarizability: 12.960158 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.733

Product Information

• Purity: 95%