2,4,4-trimethylpentane-2-thiol

• ChemBase ID: 106938
• Molecular Formular: C8H18S
• Molecular Mass: 146.29352
• Monoisotopic Mass: 146.11292158
• SMILES: CC(C)(C)CC(C)(C)S
• Canonical SMILES: CC(CC(S)(C)C)(C)C
• InChI: InChI=1S/C8H18S/c1-7(2,3)6-8(4,5)9/h9H,6H2,1-5H3
• InChIKey: QZLAEIZEPJAELS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,4-trimethylpentane-2-thiol
• IUPAC Traditional name: T-octyl mercaptan
• Synonyms: tert-OCTYL MERCAPTAN

Database IDs

• CAS Number: 141-59-3
• PubChem SID: 162089099
• PubChem CID: 8851

CALCULATED PROPERTIES

• Acid pKa: 9.9854765
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.1333401
• LogD (pH = 7.4): 3.132308
• Log P: 3.1333532
• Molar Refractivity: 46.3426 cm^3
• Polarizability: 18.556715 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05201959

MP Biomedicals Rare Chemical collection