pentamethylbenzene-1-thiol

• ChemBase ID: 239570
• Molecular Formular: C11H16S
• Molecular Mass: 180.30974
• Monoisotopic Mass: 180.09727151
• SMILES: c1(c(c(c(c(c1C)C)C)C)C)S
• Canonical SMILES: Cc1c(C)c(C)c(c(c1C)S)C
• InChI: InChI=1S/C11H16S/c1-6-7(2)9(4)11(12)10(5)8(6)3/h12H,1-5H3
• InChIKey: TZUPAWCZQMMBGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentamethylbenzene-1-thiol
• IUPAC Traditional name: pentamethylbenzenethiol
• Synonyms: pentamethylbenzenethiol

Database IDs

• CAS Number: 42448-56-6
• MDL Number: MFCD06655221
• PubChem SID: 164295480
• PubChem CID: 4868375

CALCULATED PROPERTIES

• Acid pKa: 7.077569
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 4.6226525
• LogD (pH = 7.4): 4.174971
• Log P: 4.63356
• Molar Refractivity: 59.2738 cm^3
• Polarizability: 22.23234 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): 4.88

Product Information

• Purity: 95%