1-benzothiophene-6,7-diol

C8H6O2S — CID 57172038

IUPAC1-benzothiophene-6,7-diol
SMILESOc1ccc2ccsc2c1O
InChIInChI=1S/C8H6O2S/c9-6-2-1-5-3-4-11-8(5)7(6)10/h1-4,9-10H
InChIKeyGLURPDJLXUATBL-UHFFFAOYSA-N
MW166.20 g/mol
LogP2.31
Rot. Bonds

About 1-benzothiophene-6,7-diol

1-benzothiophene-6,7-diol (PubChem CID 57172038) has the molecular formula C8H6O2S and a molecular weight of 166.20 g/mol. Its IUPAC name is 1-benzothiophene-6,7-diol.

Molecular Properties

Compound Name1-benzothiophene-6,7-diol
PubChem CID57172038
Molecular FormulaC8H6O2S
Molecular Weight166.20 g/mol
Exact Mass166.01
IUPAC Name1-benzothiophene-6,7-diol
SMILESOc1ccc2ccsc2c1O
InChIInChI=1S/C8H6O2S/c9-6-2-1-5-3-4-11-8(5)7(6)10/h1-4,9-10H
InChIKeyGLURPDJLXUATBL-UHFFFAOYSA-N
XLogP2.31
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.20
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

6-ethyl-1-benzothiophene-5,7-diol
CID 131098438
5,7-dihydroxy-1-benzothiophene-6-carbonitrile
CID 131091563
5-fluoro-6-sulfanyl-1-benzothiophen-7-ol
CID 131196097
benzene-1,2,3,4-tetrol;methanol
CID 174976921
5-(hydroxymethyl)-6-sulfanyl-1-benzothiophen-7-ol
CID 131000512
thieno[2,3-f][1]benzofuran-4-ol
CID 69038113
6-(bromomethyl)-5-sulfanyl-1-benzothiophen-7-ol
CID 131031347
6-(bromomethyl)-5-fluoro-1-benzothiophen-7-ol
CID 130878622
6-(difluoromethyl)-5-iodo-1-benzothiophen-7-ol
CID 131195851
4-amino-1-benzothiophen-7-ol
CID 54042760
7-bromo-6-fluoro-1-benzothiophene
CID 22171232
5-(methylideneamino)-1-benzothiophen-7-ol
CID 142185047

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophene-6,7-diol?
The IUPAC name of 1-benzothiophene-6,7-diol (CID 57172038) is 1-benzothiophene-6,7-diol.
What is the SMILES notation for 1-benzothiophene-6,7-diol?
The canonical SMILES for 1-benzothiophene-6,7-diol is Oc1ccc2ccsc2c1O.
What is the InChIKey of 1-benzothiophene-6,7-diol?
The InChIKey is GLURPDJLXUATBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O2S/c9-6-2-1-5-3-4-11-8(5)7(6)10/h1-4,9-10H.
What are the key properties of 1-benzothiophene-6,7-diol?
1-benzothiophene-6,7-diol has a molecular weight of 166.20 g/mol, XLogP of 2.31, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophene-6,7-diol is sourced from PubChem (CID 57172038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).