formaldehyde;2H-thiazine-6-carboxylic acid

C6H7NO3S — CID 174594923

IUPACformaldehyde;2H-thiazine-6-carboxylic acid
SMILESC=O.O=C(O)C1=CC=CNS1
InChIInChI=1S/C5H5NO2S.CH2O/c7-5(8)4-2-1-3-6-9-4;1-2/h1-3,6H,(H,7,8);1H2
InChIKeyKOFSSQBJBZAPEU-UHFFFAOYSA-N
MW173.19 g/mol
LogP0.54
Rot. Bonds1

About formaldehyde;2H-thiazine-6-carboxylic acid

formaldehyde;2H-thiazine-6-carboxylic acid (PubChem CID 174594923) has the molecular formula C6H7NO3S and a molecular weight of 173.19 g/mol. Its IUPAC name is formaldehyde;2H-thiazine-6-carboxylic acid.

Molecular Properties

Compound Nameformaldehyde;2H-thiazine-6-carboxylic acid
PubChem CID174594923
Molecular FormulaC6H7NO3S
Molecular Weight173.19 g/mol
Exact Mass173.01
IUPAC Nameformaldehyde;2H-thiazine-6-carboxylic acid
SMILESC=O.O=C(O)C1=CC=CNS1
InChIInChI=1S/C5H5NO2S.CH2O/c7-5(8)4-2-1-3-6-9-4;1-2/h1-3,6H,(H,7,8);1H2
InChIKeyKOFSSQBJBZAPEU-UHFFFAOYSA-N
XLogP0.54
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.19
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 formaldehyde;2H-thiazine-6-carboxylic acid?
The IUPAC name of formaldehyde;2H-thiazine-6-carboxylic acid (CID 174594923) is formaldehyde;2H-thiazine-6-carboxylic acid.
What is the SMILES notation for formaldehyde;2H-thiazine-6-carboxylic acid?
The canonical SMILES for formaldehyde;2H-thiazine-6-carboxylic acid is C=O.O=C(O)C1=CC=CNS1.
What is the InChIKey of formaldehyde;2H-thiazine-6-carboxylic acid?
The InChIKey is KOFSSQBJBZAPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO2S.CH2O/c7-5(8)4-2-1-3-6-9-4;1-2/h1-3,6H,(H,7,8);1H2.
What are the key properties of formaldehyde;2H-thiazine-6-carboxylic acid?
formaldehyde;2H-thiazine-6-carboxylic acid has a molecular weight of 173.19 g/mol, XLogP of 0.54, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for formaldehyde;2H-thiazine-6-carboxylic acid is sourced from PubChem (CID 174594923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).