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2-(Methylthio)benzothiazole

CAT: 0572-TRC-M725628-500MGSize: 500 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-M725628-500MGSize:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
615-22-5
Hazard Statement
Causes skin irritation
Purity
>95% (HPLC)
Smiles
CSc1nc2ccccc2s1
Molecular Formula
C8 H7 N S2
Molecular Weight
181.28
InChI
InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3
Additionnal Information
IUPAC name: 2-methylsulfanyl-1,3-benzothiazole
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

2-(Methylthio)benzothiazole

2-methylthio-1,3-benzothiazole is an organic sulfide that is the methyl thioether of 1,3-benzothiazole-2-thiol. It has a role as an aryl hydrocarbon receptor agonist and a xenobiotic metabolite. It is a member of benzothiazoles and a methyl sulfide. It derives from a hydride of a benzothiazole.

CAS Number615-22-5
PubChem CID11989
IUPAC Name2-methylsulfanyl-1,3-benzothiazole
Molecular FormulaC8H7NS2
Molecular Weight181.3
XLogP3.1
Topological Polar Surface Area66.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count11
Formal Charge0
Complexity140
SMILES
CSC1=NC2=CC=CC=C2S1
InChI
InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3
InChIKey
UTBVIMLZIRIFFR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-(Methylthio)benzothiazole
CAS: 615-22-5
CID: 11989
Formula: C8H7NS2
MW: 181.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight181.3
XLogP33.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass181.00199157
Monoisotopic Mass181.00199157
Topological Polar Surface Area66.4 Ų
Heavy Atom Count11
Formal Charge0
Complexity140
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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