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

• ChemBase ID: 185476
• Molecular Formular: C13H24OS
• Molecular Mass: 228.39406
• Monoisotopic Mass: 228.15478639
• SMILES: [C@H]12[C@H](C1(C)C)C[C@H]([C@](C2)(O)C)SC(C)C
• Canonical SMILES: CC(S[C@@H]1C[C@@H]2[C@H](C[C@]1(C)O)C2(C)C)C
• InChI: InChI=1S/C13H24OS/c1-8(2)15-11-6-9-10(12(9,3)4)7-13(11,5)14/h8-11,14H,6-7H2,1-5H3/t9-,10+,11+,13-/m1/s1
• InChIKey: XSMMJHSZJXWLBE-MPPDQPJWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241386
• PubChem CID: 6993359

CALCULATED PROPERTIES

• Acid pKa: 14.454915
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7616503
• LogD (pH = 7.4): 2.7616503
• Log P: 2.7616503
• Molar Refractivity: 67.0645 cm^3
• Polarizability: 26.90452 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds