6-methylsulfinyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one

C9H9NO4S2 — CID 21209713

IUPAC6-methylsulfinyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one
SMILESCS(=O)c1ccc2c(c1)NC(=O)CS2(=O)=O
InChIInChI=1S/C9H9NO4S2/c1-15(12)6-2-3-8-7(4-6)10-9(11)5-16(8,13)14/h2-4H,5H2,1H3,(H,10,11)
InChIKeyYUTMIOIGHIHBOH-UHFFFAOYSA-N
MW259.31 g/mol
LogP0.15
Rot. Bonds1

About 6-methylsulfinyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one

6-methylsulfinyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one (PubChem CID 21209713) has the molecular formula C9H9NO4S2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 6-methylsulfinyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-methylsulfinyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one
PubChem CID21209713
Molecular FormulaC9H9NO4S2
Molecular Weight259.31 g/mol
Exact Mass259.00
IUPAC Name6-methylsulfinyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one
SMILESCS(=O)c1ccc2c(c1)NC(=O)CS2(=O)=O
InChIInChI=1S/C9H9NO4S2/c1-15(12)6-2-3-8-7(4-6)10-9(11)5-16(8,13)14/h2-4H,5H2,1H3,(H,10,11)
InChIKeyYUTMIOIGHIHBOH-UHFFFAOYSA-N
XLogP0.15
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methylsulfinyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one?
The IUPAC name of 6-methylsulfinyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one (CID 21209713) is 6-methylsulfinyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one.
What is the SMILES notation for 6-methylsulfinyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one?
The canonical SMILES for 6-methylsulfinyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one is CS(=O)c1ccc2c(c1)NC(=O)CS2(=O)=O.
What is the InChIKey of 6-methylsulfinyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one?
The InChIKey is YUTMIOIGHIHBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4S2/c1-15(12)6-2-3-8-7(4-6)10-9(11)5-16(8,13)14/h2-4H,5H2,1H3,(H,10,11).
What are the key properties of 6-methylsulfinyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one?
6-methylsulfinyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one has a molecular weight of 259.31 g/mol, XLogP of 0.15, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfinyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one is sourced from PubChem (CID 21209713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).