2,3,5,6-tetramethylbenzene-1-thiol

• ChemBase ID: 236032
• Molecular Formular: C10H14S
• Molecular Mass: 166.28316
• Monoisotopic Mass: 166.08162145
• SMILES: c1(c(c(cc(c1C)C)C)C)S
• Canonical SMILES: Cc1cc(C)c(c(c1C)S)C
• InChI: InChI=1S/C10H14S/c1-6-5-7(2)9(4)10(11)8(6)3/h5,11H,1-4H3
• InChIKey: LSBHSNREDVBEMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5,6-tetramethylbenzene-1-thiol
• IUPAC Traditional name: 2,3,5,6-tetramethylbenzenethiol
• Synonyms: 2,3,5,6-tetramethylbenzenethiol

Database IDs

• CAS Number: 14786-84-6
• MDL Number: MFCD06342772
• PubChem SID: 164291942
• PubChem CID: 2081007

CALCULATED PROPERTIES

• LogD (pH = 7.4): 3.6225884
• Log P: 4.1201386
• Molar Refractivity: 54.2326 cm^3
• Polarizability: 20.467678 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 7.014221
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 4.1075444

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): 4.431

Product Information

• Purity: 95%