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88406-71-7 | ETHYL 2-CYANO-2-[4-(ETHOXYCARBONYLMETHYL)-4-HYDROXY-1,3-DITHIOLAN-2-YLIDENE]ACETATE
CAS No: 88406-71-7 Catalog No: AG004L7V MDL No:
Product Description
Catalog Number:
AG004L7V
Chemical Name:
ETHYL 2-CYANO-2-[4-(ETHOXYCARBONYLMETHYL)-4-HYDROXY-1,3-DITHIOLAN-2-YLIDENE]ACETATE
CAS Number:
88406-71-7
Molecular Formula:
C12H15NO5S2
Molecular Weight:
317.3812
IUPAC Name:
ethyl 2-cyano-2-[4-(2-ethoxy-2-oxoethyl)-4-hydroxy-1,3-dithiolan-2-ylidene]acetate
InChI:
InChI=1S/C12H15NO5S2/c1-3-17-9(14)5-12(16)7-19-11(20-12)8(6-13)10(15)18-4-2/h16H,3-5,7H2,1-2H3
InChI Key:
NOXVUGDNHZEFQJ-UHFFFAOYSA-N
SMILES:
CCOC(=O)CC1(O)CSC(=C(C(=O)OCC)C#N)S1
Properties
Complexity:
482
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
317.039g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
317.374g/mol
Monoisotopic Mass:
317.039g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
147A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
1
XLogP3:
1.7
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