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20064-98-6 | Benzothiazolium,3-methyl-2-(methylthio)-, iodide (1:1)
CAS No: 20064-98-6 Catalog No: AG007R7G MDL No:
Product Description
Catalog Number:
AG007R7G
Chemical Name:
Benzothiazolium,3-methyl-2-(methylthio)-, iodide (1:1)
CAS Number:
20064-98-6
Molecular Formula:
C9H11INS2
Molecular Weight:
324.2248
IUPAC Name:
3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium;iodide
InChI:
InChI=1S/C9H10NS2.HI/c1-10-7-5-3-4-6-8(7)12-9(10)11-2;/h3-6H,1-2H3;1H/q+1;/p-1
InChI Key:
RKIVJTIIEWIWTN-UHFFFAOYSA-M
SMILES:
CSC1=[NH+]c2c([S]1C)cccc2.[I-]
Properties
Complexity:
163
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
322.93g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
323.21g/mol
Monoisotopic Mass:
322.93g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
57.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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