2-{[(2R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl]sulfanyl}ethan-1-ol

• ChemBase ID: 188522
• Molecular Formular: C12H22OS
• Molecular Mass: 214.36748
• Monoisotopic Mass: 214.13913632
• SMILES: C12(C(C(C[C@H]1SCCO)CC2)(C)C)C
• Canonical SMILES: OCCS[C@@H]1CC2C(C1(C)CC2)(C)C
• InChI: InChI=1S/C12H22OS/c1-11(2)9-4-5-12(11,3)10(8-9)14-7-6-13/h9-10,13H,4-8H2,1-3H3/t9?,10-,12?/m1/s1
• InChIKey: AGZBMLIJEPVRHP-SQLBVSGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl]sulfanyl}ethan-1-ol
• IUPAC Traditional name: 2-{[(2R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl]sulfanyl}ethanol

Database IDs

• PubChem SID: 164244432
• PubChem CID: 16397119

CALCULATED PROPERTIES

• Acid pKa: 15.542275
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5742712
• LogD (pH = 7.4): 2.5742712
• Log P: 2.5742712
• Molar Refractivity: 62.5386 cm^3
• Polarizability: 25.059454 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