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Benzothiazole

CAT: 1299-RG-A260993-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RG-A260993-01Size:10 mg
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CAS Number
95-16-9
Synonyms
Benzothiazole
Product Name Synonym
Benzothiazole

Chemical Information

Benzothiazole

Benzothiazole is an organic heterobicyclic compound that is a fusion product between benzene and thiazole. The parent of the class of benzothiazoles. It has a role as a xenobiotic, a plant metabolite and an environmental contaminant.

CAS Number95-16-9
PubChem CID7222
IUPAC Name1,3-benzothiazole
Molecular FormulaC7H5NS
Molecular Weight135.19
XLogP2
Topological Polar Surface Area41.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count9
Formal Charge0
Complexity105
SMILES
C1=CC=C2C(=C1)N=CS2
InChI
InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H
InChIKey
IOJUPLGTWVMSFF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Benzothiazole
CAS: 95-16-9
CID: 7222
Formula: C7H5NS
MW: 135.19
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight135.19
XLogP32
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass135.01427034
Monoisotopic Mass135.01427034
Topological Polar Surface Area41.1 Ų
Heavy Atom Count9
Formal Charge0
Complexity105
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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