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55514-14-2 | 3-methyl-2-(methylthio)benzothiazolium p-toluenesulphonate
CAS No: 55514-14-2 Catalog No: AG00E5B6 MDL No:MFCD00031763
Product Description
Catalog Number:
AG00E5B6
Chemical Name:
3-methyl-2-(methylthio)benzothiazolium p-toluenesulphonate
CAS Number:
55514-14-2
Molecular Formula:
C7H7O2S-
Molecular Weight:
155.1943
MDL Number:
MFCD00031763
IUPAC Name:
4-methylbenzenesulfonate;3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium
InChI:
InChI=1S/C9H10NS2.C7H8O3S/c1-10-7-5-3-4-6-8(7)12-9(10)11-2;1-6-2-4-7(5-3-6)11(8,9)10/h3-6H,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChI Key:
SGABZOJLSUJGFH-UHFFFAOYSA-M
SMILES:
O=[S-](=O)c1ccc(cc1)C
EC Number:
259-687-2
NSC Number:
84235
Properties
Complexity:
356
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
367.037g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
367.496g/mol
Monoisotopic Mass:
367.037g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
123A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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