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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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).