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100445-85-0 | 2-Butenoic acid, 2-cyano-3-phenyl-4-thiocyanato-, ethyl ester
CAS No: 100445-85-0 Catalog No: AG00020B MDL No:
Product Description
Catalog Number:
AG00020B
Chemical Name:
2-Butenoic acid, 2-cyano-3-phenyl-4-thiocyanato-, ethyl ester
CAS Number:
100445-85-0
Molecular Formula:
C14H12N2O2S
Molecular Weight:
272.3223
IUPAC Name:
ethyl 2-cyano-3-phenyl-4-thiocyanatobut-2-enoate
InChI:
InChI=1S/C14H12N2O2S/c1-2-18-14(17)12(8-15)13(9-19-10-16)11-6-4-3-5-7-11/h3-7H,2,9H2,1H3
InChI Key:
AHZCWOLZGUJZMA-UHFFFAOYSA-N
SMILES:
CCOC(=O)C(=C(c1ccccc1)CSC#N)C#N
Properties
Complexity:
447
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
272.062g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
272.322g/mol
Monoisotopic Mass:
272.062g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
99.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
3.3
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