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89745-58-4 | 2-Pentenedioic acid, 3-mercapto-, diethyl ester, (Z)-
CAS No: 89745-58-4 Catalog No: AG00414B MDL No:
Product Description
Catalog Number:
AG00414B
Chemical Name:
2-Pentenedioic acid, 3-mercapto-, diethyl ester, (Z)-
CAS Number:
89745-58-4
Molecular Formula:
C9H14O4S
Molecular Weight:
218.2701
IUPAC Name:
diethyl 3-sulfanylpent-2-enedioate
InChI:
InChI=1S/C9H14O4S/c1-3-12-8(10)5-7(14)6-9(11)13-4-2/h5,14H,3-4,6H2,1-2H3
InChI Key:
UMSCEBMQKDMQLP-UHFFFAOYSA-N
SMILES:
CCOC(=O)C/C(=C/C(=O)OCC)/S
Properties
Complexity:
235
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
218.061g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
218.267g/mol
Monoisotopic Mass:
218.061g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
53.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
1
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