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918801-30-6 | 4-Benzothiazolecarbonitrile, 6,7-dimethyl-5-(methylthio)-2-phenyl-
CAS No: 918801-30-6 Catalog No: AG006BWJ MDL No:
Product Description
Catalog Number:
AG006BWJ
Chemical Name:
4-Benzothiazolecarbonitrile, 6,7-dimethyl-5-(methylthio)-2-phenyl-
CAS Number:
918801-30-6
Molecular Formula:
C17H14N2S2
Molecular Weight:
310.4365
IUPAC Name:
6,7-dimethyl-5-methylsulfanyl-2-phenyl-1,3-benzothiazole-4-carbonitrile
InChI:
InChI=1S/C17H14N2S2/c1-10-11(2)16-14(13(9-18)15(10)20-3)19-17(21-16)12-7-5-4-6-8-12/h4-8H,1-3H3
InChI Key:
JTVSUHFUWBBNKJ-UHFFFAOYSA-N
SMILES:
N#Cc1c(SC)c(C)c(c2c1nc(s2)c1ccccc1)C
Properties
Complexity:
412
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
310.06g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
310.433g/mol
Monoisotopic Mass:
310.06g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
90.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5
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