(1S,3R,4R,6R)-3,7,7-trimethyl-4-(phenylsulfanyl)bicyclo[4.1.0]heptane-3-thiol

• ChemBase ID: 185357
• Molecular Formular: C16H22S2
• Molecular Mass: 278.47588
• Monoisotopic Mass: 278.1162927
• SMILES: [C@H]12[C@H](C1(C)C)C[C@H]([C@@](C2)(S)C)Sc1ccccc1
• Canonical SMILES: C[C@@]1(S)C[C@H]2[C@@H](C[C@H]1Sc1ccccc1)C2(C)C
• InChI: InChI=1S/C16H22S2/c1-15(2)12-9-14(16(3,17)10-13(12)15)18-11-7-5-4-6-8-11/h4-8,12-14,17H,9-10H2,1-3H3/t12-,13+,14-,16-/m1/s1
• InChIKey: GEINJCZBPBJHJU-HLPPOEQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R,4R,6R)-3,7,7-trimethyl-4-(phenylsulfanyl)bicyclo[4.1.0]heptane-3-thiol
• IUPAC Traditional name: (1S,3R,4R,6R)-3,7,7-trimethyl-4-(phenylsulfanyl)bicyclo[4.1.0]heptane-3-thiol

Database IDs

• PubChem SID: 164241267
• PubChem CID: 11870555

CALCULATED PROPERTIES

• Acid pKa: 9.839091
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 4.6175017
• LogD (pH = 7.4): 4.6160564
• Log P: 4.6175203
• Molar Refractivity: 83.8509 cm^3
• Polarizability: 33.432964 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds