4-{[4-hydroxy-3-(propan-2-yl)phenyl]sulfanyl}-2-(propan-2-yl)phenol

• ChemBase ID: 2593
• Molecular Formular: C18H22O2S
• Molecular Mass: 302.43108
• Monoisotopic Mass: 302.13405094
• SMILES: CC(C)c1cc(Sc2ccc(O)c(c2)C(C)C)ccc1O
• Canonical SMILES: CC(c1cc(ccc1O)Sc1ccc(c(c1)C(C)C)O)C
• InChI: InChI=1S/C18H22O2S/c1-11(2)15-9-13(5-7-17(15)19)21-14-6-8-18(20)16(10-14)12(3)4/h5-12,19-20H,1-4H3
• InChIKey: NEMLLZAROZVCCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-hydroxy-3-(propan-2-yl)phenyl]sulfanyl}-2-(propan-2-yl)phenol
• IUPAC Traditional name: 4-[(4-hydroxy-3-isopropylphenyl)sulfanyl]-2-isopropylphenol
• Synonyms: 4-(4-Hydroxy-3-Isopropylphenylthio)-2-Isopropylphenol

Database IDs

• PubChem SID: 46506070; 160966042
• PubChem CID: 448797

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.4572935
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 6.044835
• LogD (pH = 7.4): 6.041107
• Log P: 6.044883
• Molar Refractivity: 91.0855 cm^3
• Polarizability: 35.07139 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 5.43
• LOG S: -4.72
• Solubility (Water): 5.73e-03 g/l

DETAILS

DrugBank - DB02881

Drug information: experimental