1,1,5-trioxo-1,4-thiazinane-3-carboxylic acid

C5H7NO5S — CID 67931099

IUPAC1,1,5-trioxo-1,4-thiazinane-3-carboxylic acid
SMILESO=C1CS(=O)(=O)CC(C(=O)O)N1
InChIInChI=1S/C5H7NO5S/c7-4-2-12(10,11)1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)
InChIKeyJSRUCHVKGKSCRO-UHFFFAOYSA-N
MW193.18 g/mol
LogP-2.02
Rot. Bonds1

About 1,1,5-trioxo-1,4-thiazinane-3-carboxylic acid

1,1,5-trioxo-1,4-thiazinane-3-carboxylic acid (PubChem CID 67931099) has the molecular formula C5H7NO5S and a molecular weight of 193.18 g/mol. Its IUPAC name is 1,1,5-trioxo-1,4-thiazinane-3-carboxylic acid.

Molecular Properties

Compound Name1,1,5-trioxo-1,4-thiazinane-3-carboxylic acid
PubChem CID67931099
Molecular FormulaC5H7NO5S
Molecular Weight193.18 g/mol
Exact Mass193.00
IUPAC Name1,1,5-trioxo-1,4-thiazinane-3-carboxylic acid
SMILESO=C1CS(=O)(=O)CC(C(=O)O)N1
InChIInChI=1S/C5H7NO5S/c7-4-2-12(10,11)1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)
InChIKeyJSRUCHVKGKSCRO-UHFFFAOYSA-N
XLogP-2.02
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.18
LogP ≤ 5-2.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1,1,5-trioxo-1,4-thiazinane-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-Methylthiomorpholine-3-carboxylic acid 1-oxide
CID 12305351
Cycloalliin
CID 12305353
(3R)-5-oxothiomorpholine-3-carboxylic acid
CID 773938
N-acetylmethionine sulfone
CID 15703351
5-oxothiomorpholine-3-carboxylic Acid
CID 3556697
3-Thiomorpholinecarboxylic acid, 5-oxo-, 1-oxide
CID 20267823
(1S,3R)-1-Oxo-1lambda~4~,4-thiazinane-3-carboxylic acid
CID 71358987
N-acetyl-S-(2-carboxyethyl)cysteine sulfoxide
CID 163966
1-Oxo-1,4-thiazinane-3-carboxylic acid
CID 5321943
2-Acetamido-3-methanesulfonylpropanoic acid
CID 23018484
1,1-Dioxo-1lambda6-thiomorpholine-3-carboxylic acid hydrochloride
CID 75467773
1-Oxo-1lambda4-thiomorpholine-3-carboxylic acid hydrochloride
CID 75481200

Frequently Asked Questions

What is the IUPAC name of 1,1,5-trioxo-1,4-thiazinane-3-carboxylic acid?
The IUPAC name of 1,1,5-trioxo-1,4-thiazinane-3-carboxylic acid (CID 67931099) is 1,1,5-trioxo-1,4-thiazinane-3-carboxylic acid.
What is the SMILES notation for 1,1,5-trioxo-1,4-thiazinane-3-carboxylic acid?
The canonical SMILES for 1,1,5-trioxo-1,4-thiazinane-3-carboxylic acid is O=C1CS(=O)(=O)CC(C(=O)O)N1.
What is the InChIKey of 1,1,5-trioxo-1,4-thiazinane-3-carboxylic acid?
The InChIKey is JSRUCHVKGKSCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO5S/c7-4-2-12(10,11)1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9).
What are the key properties of 1,1,5-trioxo-1,4-thiazinane-3-carboxylic acid?
1,1,5-trioxo-1,4-thiazinane-3-carboxylic acid has a molecular weight of 193.18 g/mol, XLogP of -2.02, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,5-trioxo-1,4-thiazinane-3-carboxylic acid is sourced from PubChem (CID 67931099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).