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2-Benzothiazolethiol-d4

CAT: 0804-HY-W653751-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-W653751-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
2-Benzothiazolethiol-d4 is the deuterium labeled 2-Benzothiazolethiol-d4.
CAS Number
1346598-64-8
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
Isotope-Labeled Compounds
Type
Isotope-Labeled Compounds
Related Pathways
Others
Field of Research
Others
Purity
99.74
Smiles
S=C1NC(C([2H])=C(C([2H])=C2[2H])[2H])=C2S1
Molecular Formula
C7HD4NS2
Molecular Weight
171.28
Precautions
H302, H315, H319, H335
References & Citations
[1]Russak, et sl. Impact of deuterium substitution on the pharmacokinetics of pharmaceuticals. Annals of Pharmacotherapy 53.2 (2019) : 211-236.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C, 3 years (Powder)
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

4,5,6,7-tetradeuterio-3H-1,3-benzothiazole-2-thione
CAS Number1346598-64-8
PubChem CID71313699
IUPAC Name4,5,6,7-tetradeuterio-3H-1,3-benzothiazole-2-thione
Molecular FormulaC7H5NS2
Molecular Weight171.3
XLogP2.4
Topological Polar Surface Area69.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count10
Formal Charge0
Complexity158
SMILES
[2H]C1=C(C(=C2C(=C1[2H])NC(=S)S2)[2H])[2H]
InChI
InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)/i1D,2D,3D,4D
InChIKey
YXIWHUQXZSMYRE-RHQRLBAQSA-N
Chemical Structure
2D Structure
2D structure of 4,5,6,7-tetradeuterio-3H-1,3-benzothiazole-2-thione
CAS: 1346598-64-8
CID: 71313699
Formula: C7H5NS2
MW: 171.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight171.3
XLogP32.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass171.01144849
Monoisotopic Mass171.01144849
Topological Polar Surface Area69.4 Ų
Heavy Atom Count10
Formal Charge0
Complexity158
Isotope Atom Count4
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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