4-(3-ethylthiophen-2-yl)benzene-1,2-diol

• ChemBase ID: 6321
• Molecular Formular: C12H12O2S
• Molecular Mass: 220.28748
• Monoisotopic Mass: 220.05580062
• SMILES: Oc1c(O)cc(cc1)c1sccc1CC
• Canonical SMILES: CCc1ccsc1c1ccc(c(c1)O)O
• InChI: InChI=1S/C12H12O2S/c1-2-8-5-6-15-12(8)9-3-4-10(13)11(14)7-9/h3-7,13-14H,2H2,1H3
• InChIKey: VXLXQOMDQVQQLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-ethylthiophen-2-yl)benzene-1,2-diol
• IUPAC Traditional name: 4-(3-ethylthiophen-2-yl)benzene-1,2-diol
• Synonyms: 4-(3-ethylthiophen-2-yl)benzene-1,2-diol

Database IDs

• PubChem SID: 162103375
• PubChem CID: 24875311

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.994519
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.7483406
• LogD (pH = 7.4): 3.7376444
• Log P: 3.7484787
• Molar Refractivity: 61.6881 cm^3
• Polarizability: 24.736612 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.09
• LOG S: -3.7
• Solubility (Water): 4.43e-02 g/l

DETAILS

DrugBank - DB08718

Drug information: experimental