oxane-4-thiol

• ChemBase ID: 264562
• Molecular Formular: C5H10OS
• Molecular Mass: 118.1973
• Monoisotopic Mass: 118.04523594
• SMILES: O1CCC(S)CC1
• Canonical SMILES: SC1CCOCC1
• InChI: InChI=1S/C5H10OS/c7-5-1-3-6-4-2-5/h5,7H,1-4H2
• InChIKey: HDEOKHIQTDMWTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxane-4-thiol
• IUPAC Traditional name: oxane-4-thiol
• Synonyms: oxane-4-thiol

Database IDs

• MDL Number: MFCD12088024
• PubChem SID: 164320472
• PubChem CID: 18533045

CALCULATED PROPERTIES

• Acid pKa: 10.025869
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.59018844
• LogD (pH = 7.4): 0.5892478
• Log P: 0.5902005
• Molar Refractivity: 32.8146 cm^3
• Polarizability: 12.959459 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.278

Product Information

• Purity: 95%