2-(Methylthio)benzothiazole

Synonyms: 2-(Methylthio)benzothiazole, "2-Methylmercaptobenzothiazole", "2-(Methylthio)benzo[d]thiazole", "2-Methylthiobenzothiazole", "2-(Methylmercapto)benzothiazole", "Benzothiazole, 2-(methylthio)-", "MTBT", "2-(methylthio)-1,3-benzothiazole", "2-methylsulfanyl-1,3-benzothiazole", "2-(Methylsulfanyl)-1,3-benzothiazole", "2-Methyl mercaptobenzothiazole".

Source: 2-(Methylthio)benzothiazole is the degradation product of 2-(thiocyanomethylthio)benzothiazole, a biocide used in the leather, pulp, paper and water-treatment industries.

Identifiers:

IUPAC Name: 2-methylsulfanyl-1,3-benzothiazole
CAS Number: 615-22-5
PubChem ID: 11989
InChiKey: UTBVIMLZIRIFFR-UHFFFAOYSA-N
Canonical SMILES: CSC1=NC2=CC=CC=C2S1

Structural Properties:

Molecular Formula: C₈H₇NS₂
Molecular Weight: 181.3

Pharmacophore Features:

Number of bond donors: 0
Number of bond acceptors: 3
Number of atoms different from hydrogen: 11

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Evidence Supporting This Chemical as an Emerging Contaminant

Osorio, V., Schriks, M., Vughs, D., de Voogt, P., Kolkman, A. (2018). A novel sample preparation procedure for effect-directed analysis of micro-contaminants of emerging concern in surface waters. Talanta 186, 527?537.

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2D-structure

3D-structure