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72234-57-2 | 1,2,3,4,7-Trithiadiazepine-5,6-dicarboxylic acid, dimethyl ester
CAS No: 72234-57-2 Catalog No: AG005J5F MDL No:
Product Description
Catalog Number:
AG005J5F
Chemical Name:
1,2,3,4,7-Trithiadiazepine-5,6-dicarboxylic acid, dimethyl ester
CAS Number:
72234-57-2
Molecular Formula:
C6H6N2O4S3
Molecular Weight:
266.3178
IUPAC Name:
dimethyl 1,2,3,4,7-trithiadiazepine-5,6-dicarboxylate
InChI:
InChI=1S/C6H6N2O4S3/c1-11-5(9)3-4(6(10)12-2)8-14-15-13-7-3/h1-2H3
InChI Key:
ZXOXUWREBDXVFQ-UHFFFAOYSA-N
SMILES:
COC(=O)c1nsssnc1C(=O)OC
Properties
Complexity:
309
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
265.949g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
266.304g/mol
Monoisotopic Mass:
265.949g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
153A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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