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89745-59-5 | Propanedioic acid, (1-mercaptobutylidene)-, diethyl ester
CAS No: 89745-59-5 Catalog No: AG00411R MDL No:
Product Description
Catalog Number:
AG00411R
Chemical Name:
Propanedioic acid, (1-mercaptobutylidene)-, diethyl ester
CAS Number:
89745-59-5
Molecular Formula:
C11H18O4S
Molecular Weight:
246.3232
IUPAC Name:
diethyl 2-(1-sulfanylbutylidene)propanedioate
InChI:
InChI=1S/C11H18O4S/c1-4-7-8(16)9(10(12)14-5-2)11(13)15-6-3/h16H,4-7H2,1-3H3
InChI Key:
NYDAWYQIJIQOCV-UHFFFAOYSA-N
SMILES:
CCCC(=C(C(=O)OCC)C(=O)OCC)S
Properties
Complexity:
264
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
246.093g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
246.321g/mol
Monoisotopic Mass:
246.093g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
53.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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