thiepan-2-ol

• ChemBase ID: 171366
• Molecular Formular: C6H12OS
• Molecular Mass: 132.22388
• Monoisotopic Mass: 132.060886
• SMILES: C1CCCSC(C1)O
• Canonical SMILES: OC1CCCCCS1
• InChI: InChI=1S/C6H12OS/c7-6-4-2-1-3-5-8-6/h6-7H,1-5H2
• InChIKey: FFLWHOZWDMVLKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thiepan-2-ol
• IUPAC Traditional name: thiepan-2-ol
• Synonyms: 2-Thiepanol; 2-Hydroxythiepan Discontinued

Database IDs

• CAS Number: 14769-30-3
• PubChem SID: 164227276
• PubChem CID: 4064088

CALCULATED PROPERTIES

• Acid pKa: 14.026005
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4337721
• LogD (pH = 7.4): 1.433772
• Log P: 1.4337721
• Molar Refractivity: 37.0652 cm^3
• Polarizability: 14.741639 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol (Sparingly Soluble)
• Apperance: White Solid
• Melting Point: 91-93°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere