1,1-dioxo-1-benzothiophen-3-ol

C8H6O3S — CID 6454240

IUPAC1,1-dioxo-1-benzothiophen-3-ol
SMILESO=S1(=O)C=C(O)c2ccccc21
InChIInChI=1S/C8H6O3S/c9-7-5-12(10,11)8-4-2-1-3-6(7)8/h1-5,9H
InChIKeyZJQZMNWBIAVMJK-UHFFFAOYSA-N
MW182.20 g/mol
LogP1.33
Rot. Bonds

About 1,1-dioxo-1-benzothiophen-3-ol

1,1-dioxo-1-benzothiophen-3-ol (PubChem CID 6454240) has the molecular formula C8H6O3S and a molecular weight of 182.20 g/mol. Its IUPAC name is 1,1-dioxo-1-benzothiophen-3-ol.

Molecular Properties

Compound Name1,1-dioxo-1-benzothiophen-3-ol
PubChem CID6454240
Molecular FormulaC8H6O3S
Molecular Weight182.20 g/mol
Exact Mass182.00
IUPAC Name1,1-dioxo-1-benzothiophen-3-ol
SMILESO=S1(=O)C=C(O)c2ccccc21
InChIInChI=1S/C8H6O3S/c9-7-5-12(10,11)8-4-2-1-3-6(7)8/h1-5,9H
InChIKeyZJQZMNWBIAVMJK-UHFFFAOYSA-N
XLogP1.33
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.20
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-1-benzothiophen-3-ol?
The IUPAC name of 1,1-dioxo-1-benzothiophen-3-ol (CID 6454240) is 1,1-dioxo-1-benzothiophen-3-ol.
What is the SMILES notation for 1,1-dioxo-1-benzothiophen-3-ol?
The canonical SMILES for 1,1-dioxo-1-benzothiophen-3-ol is O=S1(=O)C=C(O)c2ccccc21.
What is the InChIKey of 1,1-dioxo-1-benzothiophen-3-ol?
The InChIKey is ZJQZMNWBIAVMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O3S/c9-7-5-12(10,11)8-4-2-1-3-6(7)8/h1-5,9H.
What are the key properties of 1,1-dioxo-1-benzothiophen-3-ol?
1,1-dioxo-1-benzothiophen-3-ol has a molecular weight of 182.20 g/mol, XLogP of 1.33, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-1-benzothiophen-3-ol is sourced from PubChem (CID 6454240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).