2H-thiazine-6-carboxylic acid

C5H5NO2S — CID 22073898

IUPAC2H-thiazine-6-carboxylic acid
SMILESO=C(O)C1=CC=CNS1
InChIInChI=1S/C5H5NO2S/c7-5(8)4-2-1-3-6-9-4/h1-3,6H,(H,7,8)
InChIKeyRLCHCSCEUDTQNC-UHFFFAOYSA-N
MW143.17 g/mol
LogP0.72
Rot. Bonds1

About 2H-thiazine-6-carboxylic acid

2H-thiazine-6-carboxylic acid (PubChem CID 22073898) has the molecular formula C5H5NO2S and a molecular weight of 143.17 g/mol. Its IUPAC name is 2H-thiazine-6-carboxylic acid.

Molecular Properties

Compound Name2H-thiazine-6-carboxylic acid
PubChem CID22073898
Molecular FormulaC5H5NO2S
Molecular Weight143.17 g/mol
Exact Mass143.00
IUPAC Name2H-thiazine-6-carboxylic acid
SMILESO=C(O)C1=CC=CNS1
InChIInChI=1S/C5H5NO2S/c7-5(8)4-2-1-3-6-9-4/h1-3,6H,(H,7,8)
InChIKeyRLCHCSCEUDTQNC-UHFFFAOYSA-N
XLogP0.72
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.17
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2H-thiazine-6-carboxylic acid?
The IUPAC name of 2H-thiazine-6-carboxylic acid (CID 22073898) is 2H-thiazine-6-carboxylic acid.
What is the SMILES notation for 2H-thiazine-6-carboxylic acid?
The canonical SMILES for 2H-thiazine-6-carboxylic acid is O=C(O)C1=CC=CNS1.
What is the InChIKey of 2H-thiazine-6-carboxylic acid?
The InChIKey is RLCHCSCEUDTQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO2S/c7-5(8)4-2-1-3-6-9-4/h1-3,6H,(H,7,8).
What are the key properties of 2H-thiazine-6-carboxylic acid?
2H-thiazine-6-carboxylic acid has a molecular weight of 143.17 g/mol, XLogP of 0.72, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-thiazine-6-carboxylic acid is sourced from PubChem (CID 22073898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).