thian-2-ylmethanol

• ChemBase ID: 238165
• Molecular Formular: C6H12OS
• Molecular Mass: 132.22388
• Monoisotopic Mass: 132.060886
• SMILES: S1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCS1
• InChI: InChI=1S/C6H12OS/c7-5-6-3-1-2-4-8-6/h6-7H,1-5H2
• InChIKey: QXROWXWPJAPLAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thian-2-ylmethanol
• IUPAC Traditional name: thian-2-ylmethanol
• Synonyms: thian-2-ylmethanol

Database IDs

• MDL Number: MFCD20535180
• PubChem SID: 164294075
• PubChem CID: 70090209

CALCULATED PROPERTIES

• Acid pKa: 15.100085
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0543231
• LogD (pH = 7.4): 1.0543231
• Log P: 1.0543231
• Molar Refractivity: 37.2208 cm^3
• Polarizability: 14.733619 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.075

Product Information

• Purity: 95%