sodium 2H-thiazine-6-carboxylate

C5H4NNaO2S — CID 70281414

IUPACsodium 2H-thiazine-6-carboxylate
SMILESO=C([O-])C1=CC=CNS1.[Na+]
InChIInChI=1S/C5H5NO2S.Na/c7-5(8)4-2-1-3-6-9-4;/h1-3,6H,(H,7,8);/q;+1/p-1
InChIKeyROJVVQWXIPCBFA-UHFFFAOYSA-M
MW165.15 g/mol
LogP-3.61
Rot. Bonds1

About sodium 2H-thiazine-6-carboxylate

sodium 2H-thiazine-6-carboxylate (PubChem CID 70281414) has the molecular formula C5H4NNaO2S and a molecular weight of 165.15 g/mol. Its IUPAC name is sodium 2H-thiazine-6-carboxylate.

Molecular Properties

Compound Namesodium 2H-thiazine-6-carboxylate
PubChem CID70281414
Molecular FormulaC5H4NNaO2S
Molecular Weight165.15 g/mol
Exact Mass164.99
IUPAC Namesodium 2H-thiazine-6-carboxylate
SMILESO=C([O-])C1=CC=CNS1.[Na+]
InChIInChI=1S/C5H5NO2S.Na/c7-5(8)4-2-1-3-6-9-4;/h1-3,6H,(H,7,8);/q;+1/p-1
InChIKeyROJVVQWXIPCBFA-UHFFFAOYSA-M
XLogP-3.61
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.15
LogP ≤ 5-3.61
H-Bond Donors ≤ 51
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 sodium 2H-thiazine-6-carboxylate?
The IUPAC name of sodium 2H-thiazine-6-carboxylate (CID 70281414) is sodium 2H-thiazine-6-carboxylate.
What is the SMILES notation for sodium 2H-thiazine-6-carboxylate?
The canonical SMILES for sodium 2H-thiazine-6-carboxylate is O=C([O-])C1=CC=CNS1.[Na+].
What is the InChIKey of sodium 2H-thiazine-6-carboxylate?
The InChIKey is ROJVVQWXIPCBFA-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H5NO2S.Na/c7-5(8)4-2-1-3-6-9-4;/h1-3,6H,(H,7,8);/q;+1/p-1.
What are the key properties of sodium 2H-thiazine-6-carboxylate?
sodium 2H-thiazine-6-carboxylate has a molecular weight of 165.15 g/mol, XLogP of -3.61, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2H-thiazine-6-carboxylate is sourced from PubChem (CID 70281414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).