2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one

C9H9NO3S — CID 7601754

IUPAC2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one
SMILESCN1CC(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C9H9NO3S/c1-10-6-8(11)7-4-2-3-5-9(7)14(10,12)13/h2-5H,6H2,1H3
InChIKeyCPIFFCMMBZLKDK-UHFFFAOYSA-N
MW211.24 g/mol
LogP0.50
Rot. Bonds

About 2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one

2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one (PubChem CID 7601754) has the molecular formula C9H9NO3S and a molecular weight of 211.24 g/mol. Its IUPAC name is 2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one.

Molecular Properties

Compound Name2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one
PubChem CID7601754
Molecular FormulaC9H9NO3S
Molecular Weight211.24 g/mol
Exact Mass211.03
IUPAC Name2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one
SMILESCN1CC(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C9H9NO3S/c1-10-6-8(11)7-4-2-3-5-9(7)14(10,12)13/h2-5H,6H2,1H3
InChIKeyCPIFFCMMBZLKDK-UHFFFAOYSA-N
XLogP0.50
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3Z)-3-benzylidene-2,3-dihydro-4H-1,2-benzothiazin-4-one 1,1-dioxide
CID 98201958
2H-1,2-Benzothiazin-3(4H)-one, 2-ethyl-, 1,1-dioxide
CID 120030
2H-1,2-Benzothiazin-3(4H)-one, 2-isopropyl-, 1,1-dioxide
CID 208257
2-methyl-4-oxo-2H-1,2-benzothiazine-1,1-dioxide
CID 120151
2-benzyl-2,3-dihydro-4H-1,2-benzothiazin-4-one 1,1-dioxide
CID 16060420
methyl (1,1-dioxido-4-oxo-3,4-dihydro-2H-1,2-benzothiazin-2-yl)acetate
CID 16060424
2-tosyl-2,3-dihydroisoquinolin-4(1H)-one
CID 589633
2H-1,2-Benzothiazin-3(4H)-one, 2-propyl-, 1,1-dioxide
CID 35954
2H-1,2-Benzothiazin-3(4H)-one, 2-butyl-, 1,1-dioxide
CID 208258
2H-1,2-Benzothiazin-3(4H)-one, 2-allyl-, 1,1-dioxide
CID 208259
methyl 3-methyl-2-(1,1,4-trioxo-3H-1lambda6,2-benzothiazin-2-yl)butanoate
CID 24867891
Methyl 3,4-dihydro-2-methyl-4-oxo-2H-1,2-benzothiazine-3-carboxylate 1,1-dioxide
CID 120152

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one?
The IUPAC name of 2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one (CID 7601754) is 2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one.
What is the SMILES notation for 2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one?
The canonical SMILES for 2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one is CN1CC(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of 2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one?
The InChIKey is CPIFFCMMBZLKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3S/c1-10-6-8(11)7-4-2-3-5-9(7)14(10,12)13/h2-5H,6H2,1H3.
What are the key properties of 2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one?
2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one has a molecular weight of 211.24 g/mol, XLogP of 0.50, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one is sourced from PubChem (CID 7601754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).