2,3-Dimethyl-1,3-benzothiazol-3-ium

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Basic information

CAS: 40265-71-2
Standard SMILES: Cc1sc2ccccc2[n+]1C
InChIKey: QBQDROYKEQDPRX-UHFFFAOYSA-N
Molecular formula: C9H10NS+
Average molar mass: 164.25 g/mol
Monoisotopic mass: 164.0533955

Names & identifiers

Preferred name: 2,3-Dimethyl-1,3-benzothiazol-3-ium
IUPAC: 2,3-dimethyl-1,3-benzothiazol-3-ium

Names & synonyms

2,3-dimethyl-1,3-benzothiazol-3-ium40265-71-2Benzothiazolium, 2,3-dimethyl-Maybridge1_0073252,3-dimethylbenzothiazoleSCHEMBL839316C9H10NS+CHEMBL1893416SCHEMBL10787663SCHEMBL30411778DTXSID70960662STK396591

Show more names

AKOS002337559CCG-274110NCGC00186221-01ST50216809AE-641/005680202,3-dimethyl-1,3-benzothiazol-3-ium--iodide (1/1)

Database identifiers

CAS: 40265-71-2
PubChem CID: 102308
DTXSID: DTXSID70960662
ChEMBL: CHEMBL1893416
Nikkaji: J330.983E

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 32.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 1
Complexity: 148

Related reactions

1 records

New reaction record

HRID 816206As productTest data from https://doi.org/10.1039/C8SC04228D

Compound notes

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