3-methyl-1,1-dioxo-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine-2-carboxylic acid

C10H17NO4S — CID 165451814

IUPAC3-methyl-1,1-dioxo-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine-2-carboxylic acid
SMILESCC1NC2CCCCC2S(=O)(=O)C1C(=O)O
InChIInChI=1S/C10H17NO4S/c1-6-9(10(12)13)16(14,15)8-5-3-2-4-7(8)11-6/h6-9,11H,2-5H2,1H3,(H,12,13)
InChIKeyXZPJLNZXCRAWSG-UHFFFAOYSA-N
MW247.32 g/mol
LogP0.16
Rot. Bonds1

About 3-methyl-1,1-dioxo-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine-2-carboxylic acid

3-methyl-1,1-dioxo-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine-2-carboxylic acid (PubChem CID 165451814) has the molecular formula C10H17NO4S and a molecular weight of 247.32 g/mol. Its IUPAC name is 3-methyl-1,1-dioxo-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1,1-dioxo-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine-2-carboxylic acid
PubChem CID165451814
Molecular FormulaC10H17NO4S
Molecular Weight247.32 g/mol
Exact Mass247.09
IUPAC Name3-methyl-1,1-dioxo-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine-2-carboxylic acid
SMILESCC1NC2CCCCC2S(=O)(=O)C1C(=O)O
InChIInChI=1S/C10H17NO4S/c1-6-9(10(12)13)16(14,15)8-5-3-2-4-7(8)11-6/h6-9,11H,2-5H2,1H3,(H,12,13)
InChIKeyXZPJLNZXCRAWSG-UHFFFAOYSA-N
XLogP0.16
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-methyl-1,1-dioxo-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

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3-methyl-3,4,4a,5,6,7,8,9,10,11,12,13,14,14a-tetradecahydro-2H-cyclododeca[b][1,4]thiazine 1,1-dioxide
CID 66216967
methyl 1,1-dioxo-2,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[b][1,4]thiazine-3-carboxylate
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CID 130763500
7-methyl-1,1-dioxo-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine-3-carboxylic acid
CID 65171124
(6S)-piperidine-2,6-dicarboxylic acid
CID 126584428
acetic acid;cyclohexane-1,2-dicarboxylic acid
CID 66603349
(2S,5R)-5-methylpyrrolidine-2-carboxylic acid
CID 6995039
3-hydroxy-2-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one
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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,1-dioxo-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine-2-carboxylic acid?
The IUPAC name of 3-methyl-1,1-dioxo-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine-2-carboxylic acid (CID 165451814) is 3-methyl-1,1-dioxo-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine-2-carboxylic acid.
What is the SMILES notation for 3-methyl-1,1-dioxo-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine-2-carboxylic acid?
The canonical SMILES for 3-methyl-1,1-dioxo-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine-2-carboxylic acid is CC1NC2CCCCC2S(=O)(=O)C1C(=O)O.
What is the InChIKey of 3-methyl-1,1-dioxo-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine-2-carboxylic acid?
The InChIKey is XZPJLNZXCRAWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4S/c1-6-9(10(12)13)16(14,15)8-5-3-2-4-7(8)11-6/h6-9,11H,2-5H2,1H3,(H,12,13).
What are the key properties of 3-methyl-1,1-dioxo-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine-2-carboxylic acid?
3-methyl-1,1-dioxo-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine-2-carboxylic acid has a molecular weight of 247.32 g/mol, XLogP of 0.16, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,1-dioxo-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine-2-carboxylic acid is sourced from PubChem (CID 165451814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).