thian-4-ylmethanol

• ChemBase ID: 87232
• Molecular Formular: C6H12OS
• Molecular Mass: 132.22388
• Monoisotopic Mass: 132.060886
• SMILES: S1CCC(CC1)CO
• Canonical SMILES: OCC1CCSCC1
• InChI: InChI=1S/C6H12OS/c7-5-6-1-3-8-4-2-6/h6-7H,1-5H2
• InChIKey: LMVCLDAMMNHILO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thian-4-ylmethanol
• IUPAC Traditional name: thian-4-ylmethanol
• Synonyms: (Tetrahydro-2H-thiopyran-4-yl)methanol; 4-(Hydroxymethyl)tetrahydro-2H-thiopyran; tetrahydrothiopyran-4-ylmethanol; thian-4-ylmethanol

Database IDs

• CAS Number: 100277-27-8
• MDL Number: MFCD09966150
• PubChem SID: 162074348
• PubChem CID: 20143654

CALCULATED PROPERTIES

• Acid pKa: 15.468842
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.79468393
• LogD (pH = 7.4): 0.79468393
• Log P: 0.79468393
• Molar Refractivity: 37.5324 cm^3
• Polarizability: 14.7317915 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.537

Safety Information

• Storage Warning: Toxic/Harmful

Product Information

• Purity: 95%; 97%