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

C10H17NO4S — CID 65171124

IUPAC7-methyl-1,1-dioxo-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine-3-carboxylic acid
SMILESCC1CCC2NC(C(=O)O)CS(=O)(=O)C2C1
InChIInChI=1S/C10H17NO4S/c1-6-2-3-7-9(4-6)16(14,15)5-8(11-7)10(12)13/h6-9,11H,2-5H2,1H3,(H,12,13)
InChIKeyRXOXRQTYGKBYAV-UHFFFAOYSA-N
MW247.32 g/mol
LogP0.01
Rot. Bonds1

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

7-methyl-1,1-dioxo-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine-3-carboxylic acid (PubChem CID 65171124) has the molecular formula C10H17NO4S and a molecular weight of 247.32 g/mol. Its IUPAC name is 7-methyl-1,1-dioxo-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine-3-carboxylic acid.

Molecular Properties

Compound Name7-methyl-1,1-dioxo-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine-3-carboxylic acid
PubChem CID65171124
Molecular FormulaC10H17NO4S
Molecular Weight247.32 g/mol
Exact Mass247.09
IUPAC Name7-methyl-1,1-dioxo-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine-3-carboxylic acid
SMILESCC1CCC2NC(C(=O)O)CS(=O)(=O)C2C1
InChIInChI=1S/C10H17NO4S/c1-6-2-3-7-9(4-6)16(14,15)5-8(11-7)10(12)13/h6-9,11H,2-5H2,1H3,(H,12,13)
InChIKeyRXOXRQTYGKBYAV-UHFFFAOYSA-N
XLogP0.01
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 ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

1,1-dioxo-7-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine-3-carboxylic acid
CID 65171468
5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole-2-carboxylic acid
CID 170905504
(1R,2S,4R)-4-methylcyclohexane-1,2-dicarboxylic acid
CID 92643804
methyl 1,1-dioxo-2,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[b][1,4]thiazine-3-carboxylate
CID 65170998
(2S,5R)-5-methylpyrrolidine-2-carboxylic acid
CID 6995039
5-cyclopentylpyrrolidine-2-carboxylic acid
CID 55295140
3,6-dimethylcycloheptane-1-carboxylic acid
CID 59898167
(2R,4R)-4-methylazetidine-2-carboxylic acid
CID 138039816
(2S,4S)-4-methylpiperidine-2-carboxylic acid;(2R,4R)-4-methylpiperidine-2-carboxylic acid;dihydrochloride
CID 171921042
(2S,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylic acid
CID 6543676
(2S,4S,4aS,8aS)-4-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxylic acid
CID 130763500
(1R,2R,4S)-2,4-dimethylcyclohexane-1-carboxylic acid
CID 7375874

Frequently Asked Questions

What is the IUPAC name of 7-methyl-1,1-dioxo-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine-3-carboxylic acid?
The IUPAC name of 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) is 7-methyl-1,1-dioxo-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine-3-carboxylic acid.
What is the SMILES notation for 7-methyl-1,1-dioxo-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine-3-carboxylic acid?
The canonical SMILES for 7-methyl-1,1-dioxo-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine-3-carboxylic acid is CC1CCC2NC(C(=O)O)CS(=O)(=O)C2C1.
What is the InChIKey of 7-methyl-1,1-dioxo-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine-3-carboxylic acid?
The InChIKey is RXOXRQTYGKBYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4S/c1-6-2-3-7-9(4-6)16(14,15)5-8(11-7)10(12)13/h6-9,11H,2-5H2,1H3,(H,12,13).
What are the key properties of 7-methyl-1,1-dioxo-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine-3-carboxylic acid?
7-methyl-1,1-dioxo-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine-3-carboxylic acid has a molecular weight of 247.32 g/mol, XLogP of 0.01, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1,1-dioxo-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine-3-carboxylic acid is sourced from PubChem (CID 65171124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).