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87740-63-4 | 6H-1,3-Oxazine-5-carbonitrile, 2-(2-iodophenyl)-4-(methylthio)-6-thioxo-
CAS No: 87740-63-4 Catalog No: AG004LN9 MDL No:
Product Description
Catalog Number:
AG004LN9
Chemical Name:
6H-1,3-Oxazine-5-carbonitrile, 2-(2-iodophenyl)-4-(methylthio)-6-thioxo-
CAS Number:
87740-63-4
Molecular Formula:
C12H7IN2OS2
Molecular Weight:
386.2312
IUPAC Name:
2-(2-iodophenyl)-4-methylsulfanyl-6-sulfanylidene-1,3-oxazine-5-carbonitrile
InChI:
InChI=1S/C12H7IN2OS2/c1-18-11-8(6-14)12(17)16-10(15-11)7-4-2-3-5-9(7)13/h2-5H,1H3
InChI Key:
HZDSASMJBJKUJY-UHFFFAOYSA-N
SMILES:
CSc1nc(oc(=S)c1C#N)c1ccccc1I
Properties
Complexity:
478
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
385.904g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
386.225g/mol
Monoisotopic Mass:
385.904g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
103A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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