(1R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptane-2-thione

• ChemBase ID: 2564
• Molecular Formular: C10H16S
• Molecular Mass: 168.29904
• Monoisotopic Mass: 168.09727151
• SMILES: [C@]12(C(=S)C[C@@H](CC1)C2(C)C)C
• Canonical SMILES: S=C1C[C@@H]2C([C@@]1(C)CC2)(C)C
• InChI: InChI=1S/C10H16S/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m1/s1
• InChIKey: AAADKYXUTOBAGS-XCBNKYQSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptane-2-thione
• IUPAC Traditional name: (1R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptane-2-thione
• Synonyms: Thiocamphor

Database IDs

• CAS Number: 7519-74-6
• PubChem SID: 46506547; 160966014
• PubChem CID: 1714210

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.874855
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.4428551
• LogD (pH = 7.4): 3.4428551
• Log P: 3.4428551
• Molar Refractivity: 52.4829 cm^3
• Polarizability: 21.176535 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.78
• LOG S: -4.3
• Solubility (Water): 8.47e-03 g/l

DETAILS

DrugBank - DB02851

Drug information: experimental