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90418-96-5 | THIOCYANIC ACID 4-METHYL-2-BENZOTHIAZOLYL ESTER
CAS No: 90418-96-5 Catalog No: AG006QKL MDL No:
Product Description
Catalog Number:
AG006QKL
Chemical Name:
THIOCYANIC ACID 4-METHYL-2-BENZOTHIAZOLYL ESTER
CAS Number:
90418-96-5
Molecular Formula:
C9H6N2S2
Molecular Weight:
206.2873
IUPAC Name:
(4-methyl-1,3-benzothiazol-2-yl) thiocyanate
InChI:
InChI=1S/C9H6N2S2/c1-6-3-2-4-7-8(6)11-9(13-7)12-5-10/h2-4H,1H3
InChI Key:
WCNPVVKXFDXGOH-UHFFFAOYSA-N
SMILES:
N#CSc1sc2c(n1)c(C)ccc2
Properties
Complexity:
235
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
205.997g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
206.281g/mol
Monoisotopic Mass:
205.997g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
90.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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