1,1-dioxo-2,3-dihydrothiochromen-4-one;ethane

C11H14O3S — CID 90931933

IUPAC1,1-dioxo-2,3-dihydrothiochromen-4-one;ethane
SMILESCC.O=C1CCS(=O)(=O)c2ccccc21
InChIInChI=1S/C9H8O3S.C2H6/c10-8-5-6-13(11,12)9-4-2-1-3-7(8)9;1-2/h1-4H,5-6H2;1-2H3
InChIKeySFJWBIXGQBVGAK-UHFFFAOYSA-N
MW226.30 g/mol
LogP2.07
Rot. Bonds

About 1,1-dioxo-2,3-dihydrothiochromen-4-one;ethane

1,1-dioxo-2,3-dihydrothiochromen-4-one;ethane (PubChem CID 90931933) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is 1,1-dioxo-2,3-dihydrothiochromen-4-one;ethane.

Molecular Properties

Compound Name1,1-dioxo-2,3-dihydrothiochromen-4-one;ethane
PubChem CID90931933
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Name1,1-dioxo-2,3-dihydrothiochromen-4-one;ethane
SMILESCC.O=C1CCS(=O)(=O)c2ccccc21
InChIInChI=1S/C9H8O3S.C2H6/c10-8-5-6-13(11,12)9-4-2-1-3-7(8)9;1-2/h1-4H,5-6H2;1-2H3
InChIKeySFJWBIXGQBVGAK-UHFFFAOYSA-N
XLogP2.07
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1,1-dioxo-2,3-dihydrothiochromen-4-one;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1-dioxo-1-benzothiophen-3-one;ethane
CID 90843424
1,1-dihydroxy-2,3-dihydrothiochromen-4-one
CID 68663566
6-chloro-1,1-dioxo-2,3-dihydrothiochromen-4-one
CID 2739106
6,7-difluoro-1,1-dioxo-2,3-dihydrothiochromen-4-one
CID 43167472
10,10-dioxothioxanthen-9-one;ethane
CID 142164564
1,1-dioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-4-one;hydrochloride
CID 174157323
(3Z)-3-ethylidene-1-benzothiophene 1,1-dioxide
CID 89332319
1,1-dioxo-7-propan-2-yl-3,4-dihydro-2H-1λ6-benzothiepin-5-one
CID 43155220
carbanide;dibenzothiophene 5,5-dioxide;ethane;tricosakis(yttrium)
CID 158868960
ethyl 1,1,4-trioxo-2,3-dihydrothiochromene-8-carboxylate
CID 126457125
(1R)-1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)ethanamine
CID 96776910
2,3-dihydro-1H-quinolin-4-one;ethane
CID 91530065

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-2,3-dihydrothiochromen-4-one;ethane?
The IUPAC name of 1,1-dioxo-2,3-dihydrothiochromen-4-one;ethane (CID 90931933) is 1,1-dioxo-2,3-dihydrothiochromen-4-one;ethane.
What is the SMILES notation for 1,1-dioxo-2,3-dihydrothiochromen-4-one;ethane?
The canonical SMILES for 1,1-dioxo-2,3-dihydrothiochromen-4-one;ethane is CC.O=C1CCS(=O)(=O)c2ccccc21.
What is the InChIKey of 1,1-dioxo-2,3-dihydrothiochromen-4-one;ethane?
The InChIKey is SFJWBIXGQBVGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O3S.C2H6/c10-8-5-6-13(11,12)9-4-2-1-3-7(8)9;1-2/h1-4H,5-6H2;1-2H3.
What are the key properties of 1,1-dioxo-2,3-dihydrothiochromen-4-one;ethane?
1,1-dioxo-2,3-dihydrothiochromen-4-one;ethane has a molecular weight of 226.30 g/mol, XLogP of 2.07, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-2,3-dihydrothiochromen-4-one;ethane is sourced from PubChem (CID 90931933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).