(5R)-2-[2-(acetylsulfanyl)propan-2-yl]-5-methylcyclohexan-1-one

• ChemBase ID: 295780
• Molecular Formular: C12H20O2S
• Molecular Mass: 228.351
• Monoisotopic Mass: 228.11840088
• SMILES: C[C@@H]1CCC(C(=O)C1)C(C)(C)SC(=O)C
• Canonical SMILES: C[C@@H]1CCC(C(=O)C1)C(SC(=O)C)(C)C
• InChI: InChI=1S/C12H20O2S/c1-8-5-6-10(11(14)7-8)12(3,4)15-9(2)13/h8,10H,5-7H2,1-4H3/t8-,10?/m1/s1
• InChIKey: AMXPURQVAMENCC-HNHGDDPOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5R)-2-[2-(acetylsulfanyl)propan-2-yl]-5-methylcyclohexan-1-one
• IUPAC Traditional name: (5R)-2-[2-(acetylsulfanyl)propan-2-yl]-5-methylcyclohexan-1-one
• Synonyms: p-Mentha-8-thiol-3-one acetate, cis + trans; 对-薄荷-8-硫醇-3-乙酸酮,顺式+反式

Database IDs

• CAS Number: 63299-27-4
• MDL Number: MFCD02683081
• PubChem SID: 180681311
• PubChem CID: 73995068

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6190012
• LogD (pH = 7.4): 2.6190012
• Log P: 2.6190012
• Molar Refractivity: 63.797 cm^3
• Polarizability: 25.350979 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97+%