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87515-67-1 | Benzothiazolium, 3-ethyl-2-(ethylthio)-, iodide
CAS No: 87515-67-1 Catalog No: AG004DJT MDL No:
Product Description
Catalog Number:
AG004DJT
Chemical Name:
Benzothiazolium, 3-ethyl-2-(ethylthio)-, iodide
CAS Number:
87515-67-1
Molecular Formula:
C11H14INS2
Molecular Weight:
351.2700
IUPAC Name:
3-ethyl-2-ethylsulfanyl-1,3-benzothiazol-3-ium;iodide
InChI:
InChI=1S/C11H14NS2.HI/c1-3-12-9-7-5-6-8-10(9)14-11(12)13-4-2;/h5-8H,3-4H2,1-2H3;1H/q+1;/p-1
InChI Key:
DFFWJOJFGZMISC-UHFFFAOYSA-M
SMILES:
CCSc1sc2c([n+]1CC)cccc2.[I-]
Properties
Complexity:
186
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
350.961g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
351.264g/mol
Monoisotopic Mass:
350.961g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
57.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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