2-(propan-2-ylsulfanyl)cyclohexan-1-ol

• ChemBase ID: 248965
• Molecular Formular: C9H18OS
• Molecular Mass: 174.30362
• Monoisotopic Mass: 174.1078362
• SMILES: S(C1C(O)CCCC1)C(C)C
• Canonical SMILES: CC(SC1CCCCC1O)C
• InChI: InChI=1S/C9H18OS/c1-7(2)11-9-6-4-3-5-8(9)10/h7-10H,3-6H2,1-2H3
• InChIKey: FWTVWXTZCDQSAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-ylsulfanyl)cyclohexan-1-ol
• IUPAC Traditional name: 2-(isopropylsulfanyl)cyclohexan-1-ol
• Synonyms: 2-(propan-2-ylsulfanyl)cyclohexan-1-ol

Database IDs

• MDL Number: MFCD12765239
• PubChem SID: 164304875
• PubChem CID: 60878810

CALCULATED PROPERTIES

• Acid pKa: 14.6178
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2282639
• LogD (pH = 7.4): 2.2282639
• Log P: 2.2282639
• Molar Refractivity: 50.7086 cm^3
• Polarizability: 20.261505 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.256

Product Information

• Purity: 95%