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80292-80-4 | 1,3-Benzenedicarbothioic acid, S,S-bis(2-benzoxazolyl) ester
CAS No: 80292-80-4 Catalog No: AG008N2J MDL No:
Product Description
Catalog Number:
AG008N2J
Chemical Name:
1,3-Benzenedicarbothioic acid, S,S-bis(2-benzoxazolyl) ester
CAS Number:
80292-80-4
Molecular Formula:
C22H12N2O4S2
Molecular Weight:
432.4717
IUPAC Name:
1-S,3-S-bis(1,3-benzoxazol-2-yl) benzene-1,3-dicarbothioate
InChI:
InChI=1S/C22H12N2O4S2/c25-19(29-21-23-15-8-1-3-10-17(15)27-21)13-6-5-7-14(12-13)20(26)30-22-24-16-9-2-4-11-18(16)28-22/h1-12H
InChI Key:
GCJOIFMJGMSGNP-UHFFFAOYSA-N
SMILES:
O=C(c1cccc(c1)C(=O)Sc1nc2c(o1)cccc2)Sc1nc2c(o1)cccc2
Properties
Complexity:
599
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
432.024g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
432.468g/mol
Monoisotopic Mass:
432.024g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
137A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.2
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