{[4-hydroxy-2-methyl-5-(propan-2-yl)phenyl]sulfanyl}formonitrile

• ChemBase ID: 86182
• Molecular Formular: C11H13NOS
• Molecular Mass: 207.29202
• Monoisotopic Mass: 207.07178504
• SMILES: N#CSc1cc(c(cc1C)O)C(C)C
• Canonical SMILES: N#CSc1cc(C(C)C)c(cc1C)O
• InChI: InChI=1S/C11H13NOS/c1-7(2)9-5-11(14-6-12)8(3)4-10(9)13/h4-5,7,13H,1-3H3
• InChIKey: JCBPZRGUDJXNCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[4-hydroxy-2-methyl-5-(propan-2-yl)phenyl]sulfanyl}formonitrile
• IUPAC Traditional name: [(4-hydroxy-5-isopropyl-2-methylphenyl)sulfanyl]formonitrile
• Synonyms: 4-hydroxy-5-isopropyl-2-methylphenyl thiocyanate

Database IDs

• MDL Number: MFCD00277657
• PubChem SID: 162073298
• PubChem CID: 94837

CALCULATED PROPERTIES

• Acid pKa: 9.085966
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7253988
• LogD (pH = 7.4): 3.716706
• Log P: 3.7255108
• Molar Refractivity: 61.1363 cm^3
• Polarizability: 22.884125 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true