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100181-18-8 | 4H-1,5,2-Oxathiazine, 3-phenyl-6,6-bis(phenylthio)-
CAS No: 100181-18-8 Catalog No: AG000167 MDL No:
Product Description
Catalog Number:
AG000167
Chemical Name:
4H-1,5,2-Oxathiazine, 3-phenyl-6,6-bis(phenylthio)-
CAS Number:
100181-18-8
Molecular Formula:
C21H17NOS3
Molecular Weight:
395.5608
IUPAC Name:
3-phenyl-6,6-bis(phenylsulfanyl)-4H-1,5,2-oxathiazine
InChI:
InChI=1S/C21H17NOS3/c1-4-10-17(11-5-1)20-16-24-21(23-22-20,25-18-12-6-2-7-13-18)26-19-14-8-3-9-15-19/h1-15H,16H2
InChI Key:
MOBWNHFKCWOQBK-UHFFFAOYSA-N
SMILES:
c1ccc(cc1)SC1(SCC(=NO1)c1ccccc1)Sc1ccccc1
Properties
Complexity:
446
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
395.047g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
395.553g/mol
Monoisotopic Mass:
395.047g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
97.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7.1
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