1,1-dioxo-1-benzothiophen-3-one;ethane

C10H12O3S — CID 90843424

IUPAC1,1-dioxo-1-benzothiophen-3-one;ethane
SMILESCC.O=C1CS(=O)(=O)c2ccccc21
InChIInChI=1S/C8H6O3S.C2H6/c9-7-5-12(10,11)8-4-2-1-3-6(7)8;1-2/h1-4H,5H2;1-2H3
InChIKeyDIQXWNMFLDOPAR-UHFFFAOYSA-N
MW212.27 g/mol
LogP1.68
Rot. Bonds

About 1,1-dioxo-1-benzothiophen-3-one;ethane

1,1-dioxo-1-benzothiophen-3-one;ethane (PubChem CID 90843424) has the molecular formula C10H12O3S and a molecular weight of 212.27 g/mol. Its IUPAC name is 1,1-dioxo-1-benzothiophen-3-one;ethane.

Molecular Properties

Compound Name1,1-dioxo-1-benzothiophen-3-one;ethane
PubChem CID90843424
Molecular FormulaC10H12O3S
Molecular Weight212.27 g/mol
Exact Mass212.05
IUPAC Name1,1-dioxo-1-benzothiophen-3-one;ethane
SMILESCC.O=C1CS(=O)(=O)c2ccccc21
InChIInChI=1S/C8H6O3S.C2H6/c9-7-5-12(10,11)8-4-2-1-3-6(7)8;1-2/h1-4H,5H2;1-2H3
InChIKeyDIQXWNMFLDOPAR-UHFFFAOYSA-N
XLogP1.68
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,1-dioxo-2,3-dihydrothiochromen-4-one;ethane
CID 90931933
(3Z)-3-ethylidene-1-benzothiophene 1,1-dioxide
CID 89332319
5-bromo-1,1-dioxo-1-benzothiophen-3-one
CID 90458902
10,10-dioxothioxanthen-9-one;ethane
CID 142164564
1,1,3-trioxo-1-benzothiophene-5-carboxylic acid
CID 58443115
methyl 4-hydroxy-1,1-dioxo-2H-thiochromene-3-carboxylate
CID 54715743
carbanide;dibenzothiophene 5,5-dioxide;ethane;tricosakis(yttrium)
CID 158868960
8-methyl-6,11-dihydroindeno[1,2-c]thiochromene 5,5-dioxide
CID 157104762
(3Z)-3-[(3-bromophenyl)methylidene]-1,1-dioxothiochromen-4-one
CID 17422168
5,5-dioxo-4H-thiochromeno[4,3-d][1,3]thiazol-1-ium-2-amine bromide
CID 136821650
1,1-dihydroxy-2,3-dihydrothiochromen-4-one
CID 68663566
2-(4-chlorophenyl)-5,5-dioxo-1,4-dihydrothiochromeno[4,3-c]pyrazol-3-one
CID 13017523

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-1-benzothiophen-3-one;ethane?
The IUPAC name of 1,1-dioxo-1-benzothiophen-3-one;ethane (CID 90843424) is 1,1-dioxo-1-benzothiophen-3-one;ethane.
What is the SMILES notation for 1,1-dioxo-1-benzothiophen-3-one;ethane?
The canonical SMILES for 1,1-dioxo-1-benzothiophen-3-one;ethane is CC.O=C1CS(=O)(=O)c2ccccc21.
What is the InChIKey of 1,1-dioxo-1-benzothiophen-3-one;ethane?
The InChIKey is DIQXWNMFLDOPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O3S.C2H6/c9-7-5-12(10,11)8-4-2-1-3-6(7)8;1-2/h1-4H,5H2;1-2H3.
What are the key properties of 1,1-dioxo-1-benzothiophen-3-one;ethane?
1,1-dioxo-1-benzothiophen-3-one;ethane has a molecular weight of 212.27 g/mol, XLogP of 1.68, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-1-benzothiophen-3-one;ethane is sourced from PubChem (CID 90843424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).