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Home > Nitro Compounds > 117054-00-9
117054-00-9 | 1,4,2-Dithiazole, 5-ethoxy-3-(4-nitrophenyl)-5-phenyl-
CAS No: 117054-00-9 Catalog No: AG000DNG MDL No:
Product Description
Catalog Number:
AG000DNG
Chemical Name:
1,4,2-Dithiazole, 5-ethoxy-3-(4-nitrophenyl)-5-phenyl-
CAS Number:
117054-00-9
Molecular Formula:
C16H14N2O3S2
Molecular Weight:
346.4240
IUPAC Name:
5-ethoxy-3-(4-nitrophenyl)-5-phenyl-1,4,2-dithiazole
InChI:
InChI=1S/C16H14N2O3S2/c1-2-21-16(13-6-4-3-5-7-13)22-15(17-23-16)12-8-10-14(11-9-12)18(19)20/h3-11H,2H2,1H3
InChI Key:
GSNHPNQRZJKLEX-UHFFFAOYSA-N
SMILES:
CCOC1(SN=C(S1)c1ccc(cc1)[N+](=O)[O-])c1ccccc1
Properties
Complexity:
455
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
346.045g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
346.419g/mol
Monoisotopic Mass:
346.045g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
118A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.2
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