(1S,3S,4S,6R)-3,7,7-trimethyl-4-[(2-methylpropyl)sulfanyl]bicyclo[4.1.0]heptan-3-ol

• ChemBase ID: 185468
• Molecular Formular: C14H26OS
• Molecular Mass: 242.42064
• Monoisotopic Mass: 242.17043645
• SMILES: [C@H]12[C@H](C1(C)C)C[C@H]([C@](C2)(O)C)SCC(C)C
• Canonical SMILES: CC(CS[C@@H]1C[C@@H]2[C@H](C[C@]1(C)O)C2(C)C)C
• InChI: InChI=1S/C14H26OS/c1-9(2)8-16-12-6-10-11(13(10,3)4)7-14(12,5)15/h9-12,15H,6-8H2,1-5H3/t10-,11+,12+,14-/m1/s1
• InChIKey: FSCJCIRVVHAOCH-OWTLIXCDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3S,4S,6R)-3,7,7-trimethyl-4-[(2-methylpropyl)sulfanyl]bicyclo[4.1.0]heptan-3-ol
• IUPAC Traditional name: (1S,3S,4S,6R)-3,7,7-trimethyl-4-[(2-methylpropyl)sulfanyl]bicyclo[4.1.0]heptan-3-ol

Database IDs

• PubChem SID: 164241378
• PubChem CID: 7077024

CALCULATED PROPERTIES

• Acid pKa: 14.457057
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3363485
• LogD (pH = 7.4): 3.3363485
• Log P: 3.3363485
• Molar Refractivity: 71.5921 cm^3
• Polarizability: 28.748178 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds