3-(1,1-dioxo-1-benzothiophen-2-yl)-5,6-dihydro-1,4,2-oxathiazine 4,4-dioxide

C11H9NO5S2 — CID 56838865

IUPAC3-(1,1-dioxo-1-benzothiophen-2-yl)-5,6-dihydro-1,4,2-oxathiazine 4,4-dioxide
SMILESO=S1(=O)CCON=C1C1=Cc2ccccc2S1(=O)=O
InChIInChI=1S/C11H9NO5S2/c13-18(14)6-5-17-12-11(18)10-7-8-3-1-2-4-9(8)19(10,15)16/h1-4,7H,5-6H2
InChIKeyKSNUQFWGCCYVJS-UHFFFAOYSA-N
MW299.33 g/mol
LogP0.57
Rot. Bonds1

About 3-(1,1-dioxo-1-benzothiophen-2-yl)-5,6-dihydro-1,4,2-oxathiazine 4,4-dioxide

3-(1,1-dioxo-1-benzothiophen-2-yl)-5,6-dihydro-1,4,2-oxathiazine 4,4-dioxide (PubChem CID 56838865) has the molecular formula C11H9NO5S2 and a molecular weight of 299.33 g/mol. Its IUPAC name is 3-(1,1-dioxo-1-benzothiophen-2-yl)-5,6-dihydro-1,4,2-oxathiazine 4,4-dioxide.

Molecular Properties

Compound Name3-(1,1-dioxo-1-benzothiophen-2-yl)-5,6-dihydro-1,4,2-oxathiazine 4,4-dioxide
PubChem CID56838865
Molecular FormulaC11H9NO5S2
Molecular Weight299.33 g/mol
Exact Mass298.99
IUPAC Name3-(1,1-dioxo-1-benzothiophen-2-yl)-5,6-dihydro-1,4,2-oxathiazine 4,4-dioxide
SMILESO=S1(=O)CCON=C1C1=Cc2ccccc2S1(=O)=O
InChIInChI=1S/C11H9NO5S2/c13-18(14)6-5-17-12-11(18)10-7-8-3-1-2-4-9(8)19(10,15)16/h1-4,7H,5-6H2
InChIKeyKSNUQFWGCCYVJS-UHFFFAOYSA-N
XLogP0.57
TPSA89.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(1,1-dioxo-1-benzothiophen-2-yl)-5,6-dihydro-1,4,2-oxathiazine 4,4-dioxide with MolForge

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Related Compounds

4-(1,1-dioxo-1-benzothiophen-2-yl)-N,N-diphenylaniline
CID 132564809
(1,1-dioxo-1-benzothiophen-2-yl)methanethiol
CID 117172669
2-pyridin-4-yl-1λ6,4-benzothiazepine 1,1-dioxide
CID 139696339
1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxylate
CID 86759181
O-[(1,1-dioxo-1-benzothiophen-2-yl)methyl]hydroxylamine
CID 117194302
N-[3-[(1,1-dioxo-1-benzothiophene-2-carbonyl)amino]propyl]-1,1-dioxo-1-benzothiophene-2-carboxamide
CID 177245775
2-(1,1-dioxo-1-benzothiophen-2-yl)propan-1-amine
CID 117120125
2-[2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)oxy]ethoxy]-1-benzothiophene 1,1-dioxide
CID 71669621
2-(5-ethylcyclohexen-1-yl)-1λ6,4-benzothiazepine 1,1-dioxide
CID 70308009
1-(1,1-dioxo-1-benzothiophen-2-yl)-N-methylpropan-2-amine
CID 117194304
methyl 2-amino-2-(1,1-dioxo-1-benzothiophen-2-yl)acetate
CID 115071915
2,1lambda6,3lambda6-benzoxadithiole 1,1,3,3-tetraoxide
CID 613180

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxo-1-benzothiophen-2-yl)-5,6-dihydro-1,4,2-oxathiazine 4,4-dioxide?
The IUPAC name of 3-(1,1-dioxo-1-benzothiophen-2-yl)-5,6-dihydro-1,4,2-oxathiazine 4,4-dioxide (CID 56838865) is 3-(1,1-dioxo-1-benzothiophen-2-yl)-5,6-dihydro-1,4,2-oxathiazine 4,4-dioxide.
What is the SMILES notation for 3-(1,1-dioxo-1-benzothiophen-2-yl)-5,6-dihydro-1,4,2-oxathiazine 4,4-dioxide?
The canonical SMILES for 3-(1,1-dioxo-1-benzothiophen-2-yl)-5,6-dihydro-1,4,2-oxathiazine 4,4-dioxide is O=S1(=O)CCON=C1C1=Cc2ccccc2S1(=O)=O.
What is the InChIKey of 3-(1,1-dioxo-1-benzothiophen-2-yl)-5,6-dihydro-1,4,2-oxathiazine 4,4-dioxide?
The InChIKey is KSNUQFWGCCYVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO5S2/c13-18(14)6-5-17-12-11(18)10-7-8-3-1-2-4-9(8)19(10,15)16/h1-4,7H,5-6H2.
What are the key properties of 3-(1,1-dioxo-1-benzothiophen-2-yl)-5,6-dihydro-1,4,2-oxathiazine 4,4-dioxide?
3-(1,1-dioxo-1-benzothiophen-2-yl)-5,6-dihydro-1,4,2-oxathiazine 4,4-dioxide has a molecular weight of 299.33 g/mol, XLogP of 0.57, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxo-1-benzothiophen-2-yl)-5,6-dihydro-1,4,2-oxathiazine 4,4-dioxide is sourced from PubChem (CID 56838865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).