(2,5-dimethylphenyl)methanethiol

• ChemBase ID: 271260
• Molecular Formular: C9H12S
• Molecular Mass: 152.25658
• Monoisotopic Mass: 152.06597138
• SMILES: c1(c(ccc(c1)C)C)CS
• Canonical SMILES: SCc1cc(C)ccc1C
• InChI: InChI=1S/C9H12S/c1-7-3-4-8(2)9(5-7)6-10/h3-5,10H,6H2,1-2H3
• InChIKey: VGARSXYWKORGCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,5-dimethylphenyl)methanethiol
• IUPAC Traditional name: (2,5-dimethylphenyl)methanethiol
• Synonyms: (2,5-dimethylphenyl)methanethiol

Database IDs

• MDL Number: MFCD09807604
• PubChem SID: 164327170
• PubChem CID: 13178736

CALCULATED PROPERTIES

• Acid pKa: 9.92865
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.4840932
• LogD (pH = 7.4): 3.4829168
• Log P: 3.4841082
• Molar Refractivity: 48.9849 cm^3
• Polarizability: 18.797636 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.362

Product Information

• Purity: 95%