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5-Chloro-2-mercaptobenzothiazole

CAT: 0024-sc-256907Size: 5 gDry Ice: NoHazardous: No
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CAT#:0024-sc-256907Size:5 g
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CAS Number
5331-91-9

Chemical Information

5-Chloro-2-mercaptobenzothiazole

used for the detection of phosphoethanolamine modification

CAS Number5331-91-9
PubChem CID2723842
IUPAC Name5-chloro-3H-1,3-benzothiazole-2-thione
Molecular FormulaC7H4ClNS2
Molecular Weight201.7
XLogP3
Topological Polar Surface Area69.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count11
Formal Charge0
Complexity185
SMILES
C1=CC2=C(C=C1Cl)NC(=S)S2
InChI
InChI=1S/C7H4ClNS2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)
InChIKey
NKYDKCVZNMNZCM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-Chloro-2-mercaptobenzothiazole
CAS: 5331-91-9
CID: 2723842
Formula: C7H4ClNS2
MW: 201.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight201.7
XLogP33
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass200.9473692
Monoisotopic Mass200.9473692
Topological Polar Surface Area69.4 Ų
Heavy Atom Count11
Formal Charge0
Complexity185
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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