2-[(1R)-4-methylcyclohex-3-en-1-yl]propane-2-thiol

• ChemBase ID: 127615
• Molecular Formular: C10H18S
• Molecular Mass: 170.31492
• Monoisotopic Mass: 170.11292158
• SMILES: SC(C)(C)[C@@H]1CCC(=CC1)C
• Canonical SMILES: CC1=CC[C@@H](CC1)C(S)(C)C
• InChI: InChI=1S/C10H18S/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3/t9-/m0/s1
• InChIKey: ZQPCOAKGRYBBMR-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R)-4-methylcyclohex-3-en-1-yl]propane-2-thiol
• IUPAC Traditional name: grapefruit mercaptan
• Synonyms: grapefruit mercaptan; 1-p-menthene-8-thiol; α,α,4-trimethylcyclohex-3-ene-1-methane thiol; thioterpineol; Grapefruit mercaptan

Database IDs

• CAS Number: 71159-90-5
• PubChem SID: 162221933
• PubChem CID: 44152305
• Chemspider ID: 21163535
• Wikipedia Title: Grapefruit_mercaptan

CALCULATED PROPERTIES

• Acid pKa: 9.959337
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.218097
• LogD (pH = 7.4): 3.2170007
• Log P: 3.218111
• Molar Refractivity: 54.5889 cm^3
• Polarizability: 21.275719 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: <25 °C
• Boiling Point: 58 °C at .33 mmHg
• Density: 1.03 g/cm^3