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87740-76-9 | 6H-1,3-Thiazine-5-carbonitrile, 6-oxo-2-phenyl-4-[(phenylmethyl)thio]-
CAS No: 87740-76-9 Catalog No: AG004IOG MDL No:
Product Description
Catalog Number:
AG004IOG
Chemical Name:
6H-1,3-Thiazine-5-carbonitrile, 6-oxo-2-phenyl-4-[(phenylmethyl)thio]-
CAS Number:
87740-76-9
Molecular Formula:
C18H12N2OS2
Molecular Weight:
336.4307
IUPAC Name:
4-benzylsulfanyl-6-oxo-2-phenyl-1,3-thiazine-5-carbonitrile
InChI:
InChI=1S/C18H12N2OS2/c19-11-15-17(22-12-13-7-3-1-4-8-13)20-16(23-18(15)21)14-9-5-2-6-10-14/h1-10H,12H2
InChI Key:
ZNTLAYMRANMHEN-UHFFFAOYSA-N
SMILES:
N#Cc1c(SCc2ccccc2)nc(sc1=O)c1ccccc1
Properties
Complexity:
561
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
336.039g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
336.427g/mol
Monoisotopic Mass:
336.039g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
104A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.2
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