1,2-benzothiazole-6-sulfinate

C7H4NO2S2- — CID 68530575

IUPAC1,2-benzothiazole-6-sulfinate
SMILESO=S([O-])c1ccc2cnsc2c1
InChIInChI=1S/C7H5NO2S2/c9-12(10)6-2-1-5-4-8-11-7(5)3-6/h1-4H,(H,9,10)/p-1
InChIKeyWMTSUSMQOCUIND-UHFFFAOYSA-M
MW198.25 g/mol
LogP1.53
Rot. Bonds1

About 1,2-benzothiazole-6-sulfinate

1,2-benzothiazole-6-sulfinate (PubChem CID 68530575) has the molecular formula C7H4NO2S2- and a molecular weight of 198.25 g/mol. Its IUPAC name is 1,2-benzothiazole-6-sulfinate.

Molecular Properties

Compound Name1,2-benzothiazole-6-sulfinate
PubChem CID68530575
Molecular FormulaC7H4NO2S2-
Molecular Weight198.25 g/mol
Exact Mass197.97
IUPAC Name1,2-benzothiazole-6-sulfinate
SMILESO=S([O-])c1ccc2cnsc2c1
InChIInChI=1S/C7H5NO2S2/c9-12(10)6-2-1-5-4-8-11-7(5)3-6/h1-4H,(H,9,10)/p-1
InChIKeyWMTSUSMQOCUIND-UHFFFAOYSA-M
XLogP1.53
TPSA53.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.25
LogP ≤ 51.53
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

1,2-benzothiazol-6-ol
CID 135742002
2-chloro-1,3-benzothiazole-6-sulfinate
CID 118579972
quinazoline-7-sulfinate
CID 67247781
sodium 1,3-benzothiazole-6-sulfinate
CID 67122946
6-sulfinonaphthalene-2-sulfinate
CID 59930954
1,2-benzothiazole-6-carbonitrile
CID 69163321
6-ethyl-1,2-benzothiazole
CID 70295455
2-deuterio-1,3-benzothiazole-6-sulfinate
CID 170318901
dilithium;6-sulfinatonaphthalene-2-sulfonate;hydroxide
CID 58462977
sodium;bis(1,2-benzothiazole);formaldehyde;hydride
CID 174390040
2-(1,2-benzothiazol-6-yl)propan-1-ol
CID 117283915
benzene-1,3,5-trisulfinate
CID 22598892

Frequently Asked Questions

What is the IUPAC name of 1,2-benzothiazole-6-sulfinate?
The IUPAC name of 1,2-benzothiazole-6-sulfinate (CID 68530575) is 1,2-benzothiazole-6-sulfinate.
What is the SMILES notation for 1,2-benzothiazole-6-sulfinate?
The canonical SMILES for 1,2-benzothiazole-6-sulfinate is O=S([O-])c1ccc2cnsc2c1.
What is the InChIKey of 1,2-benzothiazole-6-sulfinate?
The InChIKey is WMTSUSMQOCUIND-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H5NO2S2/c9-12(10)6-2-1-5-4-8-11-7(5)3-6/h1-4H,(H,9,10)/p-1.
What are the key properties of 1,2-benzothiazole-6-sulfinate?
1,2-benzothiazole-6-sulfinate has a molecular weight of 198.25 g/mol, XLogP of 1.53, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-benzothiazole-6-sulfinate is sourced from PubChem (CID 68530575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).