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83711-66-4 | 3H-1,2,5-Dithiazepine-4,6-dicarboxylicacid, 4,7-dihydro-
CAS No: 83711-66-4 Catalog No: AG004XPP MDL No:
Product Description
Catalog Number:
AG004XPP
Chemical Name:
3H-1,2,5-Dithiazepine-4,6-dicarboxylicacid, 4,7-dihydro-
CAS Number:
83711-66-4
Molecular Formula:
C6H7NO4S2
Molecular Weight:
221.2541
IUPAC Name:
4,7-dihydro-3H-1,2,5-dithiazepine-4,6-dicarboxylic acid
InChI:
InChI=1S/C6H7NO4S2/c8-5(9)3-1-12-13-2-4(7-3)6(10)11/h3H,1-2H2,(H,8,9)(H,10,11)
InChI Key:
PWKSHUCYGIEVLE-UHFFFAOYSA-N
SMILES:
OC(=O)C1CSSCC(=N1)C(=O)O
Properties
Complexity:
265
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
220.982g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
221.245g/mol
Monoisotopic Mass:
220.982g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
138A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.1
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