2-chloro-1,3-benzothiazole-6-sulfinate

C7H3ClNO2S2- — CID 118579972

IUPAC2-chloro-1,3-benzothiazole-6-sulfinate
SMILESO=S([O-])c1ccc2nc(Cl)sc2c1
InChIInChI=1S/C7H4ClNO2S2/c8-7-9-5-2-1-4(13(10)11)3-6(5)12-7/h1-3H,(H,10,11)/p-1
InChIKeyYZIUACDNBNMDQM-UHFFFAOYSA-M
MW232.69 g/mol
LogP2.19
Rot. Bonds1

About 2-chloro-1,3-benzothiazole-6-sulfinate

2-chloro-1,3-benzothiazole-6-sulfinate (PubChem CID 118579972) has the molecular formula C7H3ClNO2S2- and a molecular weight of 232.69 g/mol. Its IUPAC name is 2-chloro-1,3-benzothiazole-6-sulfinate.

Molecular Properties

Compound Name2-chloro-1,3-benzothiazole-6-sulfinate
PubChem CID118579972
Molecular FormulaC7H3ClNO2S2-
Molecular Weight232.69 g/mol
Exact Mass231.93
IUPAC Name2-chloro-1,3-benzothiazole-6-sulfinate
SMILESO=S([O-])c1ccc2nc(Cl)sc2c1
InChIInChI=1S/C7H4ClNO2S2/c8-7-9-5-2-1-4(13(10)11)3-6(5)12-7/h1-3H,(H,10,11)/p-1
InChIKeyYZIUACDNBNMDQM-UHFFFAOYSA-M
XLogP2.19
TPSA53.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.69
LogP ≤ 52.19
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-chloro-6-methyl-1,3-benzothiazole
CID 2049866
2-chloro-1,3-benzothiazole-6-thiol
CID 70528967
acetic acid;2-chloro-1,3-benzothiazol-6-ol
CID 70388805
2-chloro-1,3-benzothiazole-6-carboxylic acid;hydrochloride
CID 70181795
1,2-benzothiazole-6-sulfinate
CID 68530575
2-methyl-6-methylsulfinyl-1,3-benzothiazole;hydrate
CID 169128433
2,5,6-trichloro-1,3-benzothiazole
CID 22125400
5-chloro-1,3-benzothiazole-2-sulfinate
CID 174695193
2-chloro-N,N-bis(2-hydroxyethyl)-1,3-benzothiazole-6-sulfonamide
CID 58454473
6-chloro-2-iodo-1,3-benzothiazole
CID 18967167
2-bromo-6-chloro-1,3-benzothiazole
CID 11499762
6,16-dichloro-5,11,17-trithia-7,15-diazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2,4(8),6,9,12,14(18),15-octaene
CID 139356971

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1,3-benzothiazole-6-sulfinate?
The IUPAC name of 2-chloro-1,3-benzothiazole-6-sulfinate (CID 118579972) is 2-chloro-1,3-benzothiazole-6-sulfinate.
What is the SMILES notation for 2-chloro-1,3-benzothiazole-6-sulfinate?
The canonical SMILES for 2-chloro-1,3-benzothiazole-6-sulfinate is O=S([O-])c1ccc2nc(Cl)sc2c1.
What is the InChIKey of 2-chloro-1,3-benzothiazole-6-sulfinate?
The InChIKey is YZIUACDNBNMDQM-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H4ClNO2S2/c8-7-9-5-2-1-4(13(10)11)3-6(5)12-7/h1-3H,(H,10,11)/p-1.
What are the key properties of 2-chloro-1,3-benzothiazole-6-sulfinate?
2-chloro-1,3-benzothiazole-6-sulfinate has a molecular weight of 232.69 g/mol, XLogP of 2.19, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1,3-benzothiazole-6-sulfinate is sourced from PubChem (CID 118579972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).