1,1-dioxo-2,3-dihydro-1-benzothiophen-4-ol

C8H8O3S — CID 12937907

IUPAC1,1-dioxo-2,3-dihydro-1-benzothiophen-4-ol
SMILESO=S1(=O)CCc2c(O)cccc21
InChIInChI=1S/C8H8O3S/c9-7-2-1-3-8-6(7)4-5-12(8,10)11/h1-3,9H,4-5H2
InChIKeyUTKVSRQZHSFEAS-UHFFFAOYSA-N
MW184.22 g/mol
LogP0.72
Rot. Bonds

About 1,1-dioxo-2,3-dihydro-1-benzothiophen-4-ol

1,1-dioxo-2,3-dihydro-1-benzothiophen-4-ol (PubChem CID 12937907) has the molecular formula C8H8O3S and a molecular weight of 184.22 g/mol. Its IUPAC name is 1,1-dioxo-2,3-dihydro-1-benzothiophen-4-ol.

Molecular Properties

Compound Name1,1-dioxo-2,3-dihydro-1-benzothiophen-4-ol
PubChem CID12937907
Molecular FormulaC8H8O3S
Molecular Weight184.22 g/mol
Exact Mass184.02
IUPAC Name1,1-dioxo-2,3-dihydro-1-benzothiophen-4-ol
SMILESO=S1(=O)CCc2c(O)cccc21
InChIInChI=1S/C8H8O3S/c9-7-2-1-3-8-6(7)4-5-12(8,10)11/h1-3,9H,4-5H2
InChIKeyUTKVSRQZHSFEAS-UHFFFAOYSA-N
XLogP0.72
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.22
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Benzo(b)thiophen-4-ol
CID 19217
4-Hydroxy-1-benzothiophene-2-sulfonamide
CID 13922899
6-Hydroxybenzo[B]Thiophene 1,1-Dioxide
CID 49863575
2-Methyl-4-(methylsulfonyl)phenol
CID 12619667
4-[(E)-2-(4-hydroxyphenyl)ethenyl]-3-methylsulfonylphenol
CID 11630680
2,3-Dihydro-1-benzothiophen-6-ol
CID 12937899
2-(Methanesulfonylmethyl)phenol
CID 54292704
5-Hydroxy-2,3-dihydrobenzo[b]thiophene 1,1-dioxide
CID 84659617
Phenol, 2-((ethylsulfonyl)methyl)-
CID 572019
1-Benzothien-4-yl methanesulfonate
CID 1715623
Benzo[b]thiophene-5-ol, 2,3-dihydro-
CID 11367101
Thiodi-o-cresol
CID 18943152

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-2,3-dihydro-1-benzothiophen-4-ol?
The IUPAC name of 1,1-dioxo-2,3-dihydro-1-benzothiophen-4-ol (CID 12937907) is 1,1-dioxo-2,3-dihydro-1-benzothiophen-4-ol.
What is the SMILES notation for 1,1-dioxo-2,3-dihydro-1-benzothiophen-4-ol?
The canonical SMILES for 1,1-dioxo-2,3-dihydro-1-benzothiophen-4-ol is O=S1(=O)CCc2c(O)cccc21.
What is the InChIKey of 1,1-dioxo-2,3-dihydro-1-benzothiophen-4-ol?
The InChIKey is UTKVSRQZHSFEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3S/c9-7-2-1-3-8-6(7)4-5-12(8,10)11/h1-3,9H,4-5H2.
What are the key properties of 1,1-dioxo-2,3-dihydro-1-benzothiophen-4-ol?
1,1-dioxo-2,3-dihydro-1-benzothiophen-4-ol has a molecular weight of 184.22 g/mol, XLogP of 0.72, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-2,3-dihydro-1-benzothiophen-4-ol is sourced from PubChem (CID 12937907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).