5-methyl-1,1-dioxo-3,4-dihydro-1λ6,4-benzothiazin-2-one

C9H9NO3S — CID 115094758

IUPAC5-methyl-1,1-dioxo-3,4-dihydro-1λ6,4-benzothiazin-2-one
SMILESCc1cccc2c1NCC(=O)S2(=O)=O
InChIInChI=1S/C9H9NO3S/c1-6-3-2-4-7-9(6)10-5-8(11)14(7,12)13/h2-4,10H,5H2,1H3
InChIKeyYUKZTBYJTTUBLD-UHFFFAOYSA-N
MW211.24 g/mol
LogP0.72
Rot. Bonds

About 5-methyl-1,1-dioxo-3,4-dihydro-1λ6,4-benzothiazin-2-one

5-methyl-1,1-dioxo-3,4-dihydro-1λ6,4-benzothiazin-2-one (PubChem CID 115094758) has the molecular formula C9H9NO3S and a molecular weight of 211.24 g/mol. Its IUPAC name is 5-methyl-1,1-dioxo-3,4-dihydro-1λ6,4-benzothiazin-2-one.

Molecular Properties

Compound Name5-methyl-1,1-dioxo-3,4-dihydro-1λ6,4-benzothiazin-2-one
PubChem CID115094758
Molecular FormulaC9H9NO3S
Molecular Weight211.24 g/mol
Exact Mass211.03
IUPAC Name5-methyl-1,1-dioxo-3,4-dihydro-1λ6,4-benzothiazin-2-one
SMILESCc1cccc2c1NCC(=O)S2(=O)=O
InChIInChI=1S/C9H9NO3S/c1-6-3-2-4-7-9(6)10-5-8(11)14(7,12)13/h2-4,10H,5H2,1H3
InChIKeyYUKZTBYJTTUBLD-UHFFFAOYSA-N
XLogP0.72
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

4-methyl-9H-thioxanthene 10,10-dioxide
CID 134335108
8-amino-1,1-dioxo-3,4-dihydro-1λ6,4-benzothiazin-2-one
CID 115095914
4-methyl-11,11-dioxo-10-(trifluoromethyl)-5H-benzo[b][1,4]benzothiazepin-6-one
CID 67715240
3-tert-butyl-5-methyl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide
CID 84634983
5-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-3-carboxylic acid
CID 84629996
1-methylphenoxathiine 10,10-dioxide
CID 10490634
3-bromo-8-methyl-2,3-dihydro-1H-quinolin-4-one
CID 130137705
5-methyl-2-[2-(methylamino)ethyl]-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one
CID 84640759
4-(2-methylphenyl)-2,3-dihydroisoindol-1-one
CID 172876033
5-hydroxy-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one
CID 115095516
5-methyl-2-[[1-(oxan-2-yl)cyclopropyl]methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
CID 167772674
3-ethyl-6-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
CID 115554343

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1,1-dioxo-3,4-dihydro-1λ6,4-benzothiazin-2-one?
The IUPAC name of 5-methyl-1,1-dioxo-3,4-dihydro-1λ6,4-benzothiazin-2-one (CID 115094758) is 5-methyl-1,1-dioxo-3,4-dihydro-1λ6,4-benzothiazin-2-one.
What is the SMILES notation for 5-methyl-1,1-dioxo-3,4-dihydro-1λ6,4-benzothiazin-2-one?
The canonical SMILES for 5-methyl-1,1-dioxo-3,4-dihydro-1λ6,4-benzothiazin-2-one is Cc1cccc2c1NCC(=O)S2(=O)=O.
What is the InChIKey of 5-methyl-1,1-dioxo-3,4-dihydro-1λ6,4-benzothiazin-2-one?
The InChIKey is YUKZTBYJTTUBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3S/c1-6-3-2-4-7-9(6)10-5-8(11)14(7,12)13/h2-4,10H,5H2,1H3.
What are the key properties of 5-methyl-1,1-dioxo-3,4-dihydro-1λ6,4-benzothiazin-2-one?
5-methyl-1,1-dioxo-3,4-dihydro-1λ6,4-benzothiazin-2-one has a molecular weight of 211.24 g/mol, XLogP of 0.72, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1,1-dioxo-3,4-dihydro-1λ6,4-benzothiazin-2-one is sourced from PubChem (CID 115094758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).