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139503-11-0 | 2H-1,4-Benzoxazin-3(4H)-one, 7,7'-dithiobis[4-methyl- (9CI)
CAS No: 139503-11-0 Catalog No: AG001B58 MDL No:
Product Description
Catalog Number:
AG001B58
Chemical Name:
2H-1,4-Benzoxazin-3(4H)-one, 7,7'-dithiobis[4-methyl- (9CI)
CAS Number:
139503-11-0
Molecular Formula:
C18H16N2O4S2
Molecular Weight:
388.4606
IUPAC Name:
4-methyl-7-[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)disulfanyl]-1,4-benzoxazin-3-one
InChI:
InChI=1S/C18H16N2O4S2/c1-19-13-5-3-11(7-15(13)23-9-17(19)21)25-26-12-4-6-14-16(8-12)24-10-18(22)20(14)2/h3-8H,9-10H2,1-2H3
InChI Key:
FFPYTAUZIFHDBC-UHFFFAOYSA-N
SMILES:
O=C1COc2c(N1C)ccc(c2)SSc1ccc2c(c1)OCC(=O)N2C
Properties
Complexity:
515
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
388.055g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
388.456g/mol
Monoisotopic Mass:
388.055g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
110A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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