1-benzothiophene-3,7-diol

C8H6O2S — CID 91345161

IUPAC1-benzothiophene-3,7-diol
SMILESOc1csc2c(O)cccc12
InChIInChI=1S/C8H6O2S/c9-6-3-1-2-5-7(10)4-11-8(5)6/h1-4,9-10H
InChIKeyFMJIHSIHIAKBGD-UHFFFAOYSA-N
MW166.20 g/mol
LogP2.31
Rot. Bonds

About 1-benzothiophene-3,7-diol

1-benzothiophene-3,7-diol (PubChem CID 91345161) has the molecular formula C8H6O2S and a molecular weight of 166.20 g/mol. Its IUPAC name is 1-benzothiophene-3,7-diol.

Molecular Properties

Compound Name1-benzothiophene-3,7-diol
PubChem CID91345161
Molecular FormulaC8H6O2S
Molecular Weight166.20 g/mol
Exact Mass166.01
IUPAC Name1-benzothiophene-3,7-diol
SMILESOc1csc2c(O)cccc12
InChIInChI=1S/C8H6O2S/c9-6-3-1-2-5-7(10)4-11-8(5)6/h1-4,9-10H
InChIKeyFMJIHSIHIAKBGD-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': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzothiophene-3,7-diol?
The IUPAC name of 1-benzothiophene-3,7-diol (CID 91345161) is 1-benzothiophene-3,7-diol.
What is the SMILES notation for 1-benzothiophene-3,7-diol?
The canonical SMILES for 1-benzothiophene-3,7-diol is Oc1csc2c(O)cccc12.
What is the InChIKey of 1-benzothiophene-3,7-diol?
The InChIKey is FMJIHSIHIAKBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O2S/c9-6-3-1-2-5-7(10)4-11-8(5)6/h1-4,9-10H.
What are the key properties of 1-benzothiophene-3,7-diol?
1-benzothiophene-3,7-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-3,7-diol is sourced from PubChem (CID 91345161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).