7-(difluoromethyl)-1-benzothiophene-3,5-diol

C9H6F2O2S — CID 131031223

IUPAC7-(difluoromethyl)-1-benzothiophene-3,5-diol
SMILESOc1cc(C(F)F)c2scc(O)c2c1
InChIInChI=1S/C9H6F2O2S/c10-9(11)6-2-4(12)1-5-7(13)3-14-8(5)6/h1-3,9,12-13H
InChIKeyWWKNMRPAXMYTFS-UHFFFAOYSA-N
MW216.21 g/mol
LogP3.25
Rot. Bonds1

About 7-(difluoromethyl)-1-benzothiophene-3,5-diol

7-(difluoromethyl)-1-benzothiophene-3,5-diol (PubChem CID 131031223) has the molecular formula C9H6F2O2S and a molecular weight of 216.21 g/mol. Its IUPAC name is 7-(difluoromethyl)-1-benzothiophene-3,5-diol.

Molecular Properties

Compound Name7-(difluoromethyl)-1-benzothiophene-3,5-diol
PubChem CID131031223
Molecular FormulaC9H6F2O2S
Molecular Weight216.21 g/mol
Exact Mass216.01
IUPAC Name7-(difluoromethyl)-1-benzothiophene-3,5-diol
SMILESOc1cc(C(F)F)c2scc(O)c2c1
InChIInChI=1S/C9H6F2O2S/c10-9(11)6-2-4(12)1-5-7(13)3-14-8(5)6/h1-3,9,12-13H
InChIKeyWWKNMRPAXMYTFS-UHFFFAOYSA-N
XLogP3.25
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.21
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

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Related Compounds

7-sulfanyl-1-benzothiophene-3,5-diol
CID 130803540
7-ethyl-1-benzothiophene-3,5-diol
CID 130785990
3-bromo-7-(difluoromethyl)-1-benzothiophen-5-amine
CID 131191017
7-(difluoromethyl)-5-iodo-3-methyl-1-benzothiophene
CID 131030950
7-(difluoromethyl)-3-methyl-1-benzothiophen-5-amine
CID 131076036
6-(difluoromethyl)-3-fluoro-1-benzothiophen-5-ol
CID 130788372
2-(difluoromethyl)-6-methylbenzene-1,4-diol
CID 84654821
3-(1-fluoroethyl)-1-benzothiophen-5-ol
CID 84666921
7-fluoro-3-methylsulfanyl-1-benzothiophen-5-ol
CID 130942191
4-bromo-6-(difluoromethyl)-1-benzothiophen-7-ol
CID 130839261
3-chloro-7-(difluoromethyl)-1-benzothiophen-4-ol
CID 130792661
5-(bromomethyl)-1-benzothiophene-3,7-diol
CID 130826553

Frequently Asked Questions

What is the IUPAC name of 7-(difluoromethyl)-1-benzothiophene-3,5-diol?
The IUPAC name of 7-(difluoromethyl)-1-benzothiophene-3,5-diol (CID 131031223) is 7-(difluoromethyl)-1-benzothiophene-3,5-diol.
What is the SMILES notation for 7-(difluoromethyl)-1-benzothiophene-3,5-diol?
The canonical SMILES for 7-(difluoromethyl)-1-benzothiophene-3,5-diol is Oc1cc(C(F)F)c2scc(O)c2c1.
What is the InChIKey of 7-(difluoromethyl)-1-benzothiophene-3,5-diol?
The InChIKey is WWKNMRPAXMYTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F2O2S/c10-9(11)6-2-4(12)1-5-7(13)3-14-8(5)6/h1-3,9,12-13H.
What are the key properties of 7-(difluoromethyl)-1-benzothiophene-3,5-diol?
7-(difluoromethyl)-1-benzothiophene-3,5-diol has a molecular weight of 216.21 g/mol, XLogP of 3.25, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(difluoromethyl)-1-benzothiophene-3,5-diol is sourced from PubChem (CID 131031223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).