2-(4-hydroxyphenyl)-1-benzothiophen-6-ol

• ChemBase ID: 6375
• Molecular Formular: C14H10O2S
• Molecular Mass: 242.293
• Monoisotopic Mass: 242.04015056
• SMILES: c1cc(O)cc2sc(c3ccc(O)cc3)cc12
• Canonical SMILES: Oc1ccc(cc1)c1sc2c(c1)ccc(c2)O
• InChI: InChI=1S/C14H10O2S/c15-11-4-1-9(2-5-11)13-7-10-3-6-12(16)8-14(10)17-13/h1-8,15-16H
• InChIKey: MDGWZLQPNOETLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-hydroxyphenyl)-1-benzothiophen-6-ol
• IUPAC Traditional name: 2-(4-hydroxyphenyl)-1-benzothiophen-6-ol
• Synonyms: RALOXIFENE CORE

Database IDs

• PubChem SID: 162103397
• PubChem CID: 445920

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.182101
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.8859818
• LogD (pH = 7.4): 3.8789747
• Log P: 3.8860714
• Molar Refractivity: 68.2802 cm^3
• Polarizability: 28.701757 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.57
• LOG S: -4.37
• Solubility (Water): 1.04e-02 g/l

DETAILS

DrugBank - DB08773

Drug information: experimental