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89862-58-8 | 2,6-Pyridinedicarbothioic acid, S-[3-(acetyloxy)butyl] ester
CAS No: 89862-58-8 Catalog No: AG003X1Q MDL No:
Product Description
Catalog Number:
AG003X1Q
Chemical Name:
2,6-Pyridinedicarbothioic acid, S-[3-(acetyloxy)butyl] ester
CAS Number:
89862-58-8
Molecular Formula:
C13H14NO4S2-
Molecular Weight:
312.3846
IUPAC Name:
6-(3-acetyloxybutylsulfanylcarbonyl)pyridine-2-carbothioate
InChI:
InChI=1S/C13H15NO4S2/c1-8(18-9(2)15)6-7-20-13(17)11-5-3-4-10(14-11)12(16)19/h3-5,8H,6-7H2,1-2H3,(H,16,19)/p-1
InChI Key:
IGKQPUIRLKAQCV-UHFFFAOYSA-M
SMILES:
CC(OC(=O)C)CCSC(=O)c1cccc(n1)C(=S)[O-]
Properties
Complexity:
375
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
312.036g/mol
Formal Charge:
-1
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
312.378g/mol
Monoisotopic Mass:
312.036g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
99.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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