sodium 1,3-benzothiazole-6-sulfinate

C7H4NNaO2S2 — CID 67122946

IUPACsodium 1,3-benzothiazole-6-sulfinate
SMILESO=S([O-])c1ccc2ncsc2c1.[Na+]
InChIInChI=1S/C7H5NO2S2.Na/c9-12(10)5-1-2-6-7(3-5)11-4-8-6;/h1-4H,(H,9,10);/q;+1/p-1
InChIKeyWNQDULXVXHDUFY-UHFFFAOYSA-M
MW221.24 g/mol
LogP-1.46
Rot. Bonds1

About sodium 1,3-benzothiazole-6-sulfinate

sodium 1,3-benzothiazole-6-sulfinate (PubChem CID 67122946) has the molecular formula C7H4NNaO2S2 and a molecular weight of 221.24 g/mol. Its IUPAC name is sodium 1,3-benzothiazole-6-sulfinate.

Molecular Properties

Compound Namesodium 1,3-benzothiazole-6-sulfinate
PubChem CID67122946
Molecular FormulaC7H4NNaO2S2
Molecular Weight221.24 g/mol
Exact Mass220.96
IUPAC Namesodium 1,3-benzothiazole-6-sulfinate
SMILESO=S([O-])c1ccc2ncsc2c1.[Na+]
InChIInChI=1S/C7H5NO2S2.Na/c9-12(10)5-1-2-6-7(3-5)11-4-8-6;/h1-4H,(H,9,10);/q;+1/p-1
InChIKeyWNQDULXVXHDUFY-UHFFFAOYSA-M
XLogP-1.46
TPSA53.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.24
LogP ≤ 5-1.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-deuterio-1,3-benzothiazole-6-sulfinate
CID 170318901
6-bromo-1,3-benzothiazole;hydrazine
CID 174420817
1,2-benzothiazole-6-sulfinate
CID 68530575
sodium 1,3-benzoxazole-5-sulfinate
CID 165454534
1,3-benzothiazole;sulfurous acid;hydrate
CID 70542963
1,3-benzothiazol-6-yl hydrogen carbonate
CID 91502581
1,3-benzothiazol-6-ylmethanamine;hydrochloride
CID 133063605
1-(1,3-benzothiazol-6-yl)ethanethiol
CID 167025072
N-methoxy-1,3-benzothiazol-6-amine
CID 90120001
1-(1,3-benzothiazol-6-yl)ethanol
CID 19045355
quinazoline-7-sulfinate
CID 67247781
N-(4-nitrophenyl)-1,3-benzothiazol-6-amine
CID 112840853

Frequently Asked Questions

What is the IUPAC name of sodium 1,3-benzothiazole-6-sulfinate?
The IUPAC name of sodium 1,3-benzothiazole-6-sulfinate (CID 67122946) is sodium 1,3-benzothiazole-6-sulfinate.
What is the SMILES notation for sodium 1,3-benzothiazole-6-sulfinate?
The canonical SMILES for sodium 1,3-benzothiazole-6-sulfinate is O=S([O-])c1ccc2ncsc2c1.[Na+].
What is the InChIKey of sodium 1,3-benzothiazole-6-sulfinate?
The InChIKey is WNQDULXVXHDUFY-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H5NO2S2.Na/c9-12(10)5-1-2-6-7(3-5)11-4-8-6;/h1-4H,(H,9,10);/q;+1/p-1.
What are the key properties of sodium 1,3-benzothiazole-6-sulfinate?
sodium 1,3-benzothiazole-6-sulfinate has a molecular weight of 221.24 g/mol, XLogP of -1.46, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,3-benzothiazole-6-sulfinate is sourced from PubChem (CID 67122946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).