[4-(propan-2-yl)phenyl]methanethiol

• ChemBase ID: 267918
• Molecular Formular: C10H14S
• Molecular Mass: 166.28316
• Monoisotopic Mass: 166.08162145
• SMILES: c1(ccc(cc1)CS)C(C)C
• Canonical SMILES: SCc1ccc(cc1)C(C)C
• InChI: InChI=1S/C10H14S/c1-8(2)10-5-3-9(7-11)4-6-10/h3-6,8,11H,7H2,1-2H3
• InChIKey: YUXBVGWQUBQHOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(propan-2-yl)phenyl]methanethiol
• IUPAC Traditional name: (4-isopropylphenyl)methanethiol
• Synonyms: [4-(propan-2-yl)phenyl]methanethiol

Database IDs

• MDL Number: MFCD11127065
• PubChem SID: 164323828
• PubChem CID: 22000692

CALCULATED PROPERTIES

• Acid pKa: 9.931177
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.7022598
• LogD (pH = 7.4): 3.70109
• Log P: 3.7022746
• Molar Refractivity: 53.0933 cm^3
• Polarizability: 20.724634 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.841

Product Information

• Purity: 95%