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113998-00-8 | Propanedioic acid, 2-(1,3-dithiol-2-ylidene)-, 1-ethyl ester
CAS No: 113998-00-8 Catalog No: AG000A97 MDL No:
Product Description
Catalog Number:
AG000A97
Chemical Name:
Propanedioic acid, 2-(1,3-dithiol-2-ylidene)-, 1-ethyl ester
CAS Number:
113998-00-8
Molecular Formula:
C8H7O4S2-
Molecular Weight:
231.2688
IUPAC Name:
2-(1,3-dithiol-2-ylidene)-3-ethoxy-3-oxopropanoate
InChI:
InChI=1S/C8H8O4S2/c1-2-12-7(11)5(6(9)10)8-13-3-4-14-8/h3-4H,2H2,1H3,(H,9,10)/p-1
InChI Key:
PFZCCVVPHFBRDX-UHFFFAOYSA-M
SMILES:
CCOC(=O)C(=C1SC=CS1)C(=O)[O-]
Properties
Complexity:
304
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
230.979g/mol
Formal Charge:
-1
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
231.26g/mol
Monoisotopic Mass:
230.979g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
117A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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