2-(adamantan-1-yl)ethane-1-thiol

• ChemBase ID: 307299
• Molecular Formular: C12H20S
• Molecular Mass: 196.3522
• Monoisotopic Mass: 196.12857164
• SMILES: C12(CC3CC(C2)CC(C1)C3)CCS
• Canonical SMILES: SCCC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C12H20S/c13-2-1-12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11,13H,1-8H2
• InChIKey: CNRUBVVPBPUYBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(adamantan-1-yl)ethane-1-thiol
• IUPAC Traditional name: 2-(adamantan-1-yl)ethanethiol
• Synonyms: 2-(1-adamantyl)ethanethiol

Database IDs

• CAS Number: 915920-04-6
• MDL Number: MFCD08691574

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.447335
• LogD (pH = 7.4): 3.446699
• Log P: 3.447343
• Molar Refractivity: 59.2294 cm^3
• Polarizability: 23.720295 Å^3
• Polar Surface Area: 0.0 Å^2