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99874-54-1 | 2-Propenoic acid, 3-bromo-2-cyano-3-(methylthio)-, ethyl ester
CAS No: 99874-54-1 Catalog No: AG003W6R MDL No:
Product Description
Catalog Number:
AG003W6R
Chemical Name:
2-Propenoic acid, 3-bromo-2-cyano-3-(methylthio)-, ethyl ester
CAS Number:
99874-54-1
Molecular Formula:
C7H8BrNO2S
Molecular Weight:
250.1129
IUPAC Name:
ethyl 3-bromo-2-cyano-3-methylsulfanylprop-2-enoate
InChI:
InChI=1S/C7H8BrNO2S/c1-3-11-7(10)5(4-9)6(8)12-2/h3H2,1-2H3
InChI Key:
ADURPUWCUGYILI-UHFFFAOYSA-N
SMILES:
CCOC(=O)C(=C(SC)Br)C#N
Properties
Complexity:
253
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
248.946g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
250.11g/mol
Monoisotopic Mass:
248.946g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
75.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
2.1
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