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89606-25-7 | Benzoic acid, 4-[2-imino-2-(methylthio)ethyl]-, ethyl ester
CAS No: 89606-25-7 Catalog No: AG003WUE MDL No:
Product Description
Catalog Number:
AG003WUE
Chemical Name:
Benzoic acid, 4-[2-imino-2-(methylthio)ethyl]-, ethyl ester
CAS Number:
89606-25-7
Molecular Formula:
C12H15NO2S
Molecular Weight:
237.3180
IUPAC Name:
ethyl 4-(2-imino-2-methylsulfanylethyl)benzoate
InChI:
InChI=1S/C12H15NO2S/c1-3-15-12(14)10-6-4-9(5-7-10)8-11(13)16-2/h4-7,13H,3,8H2,1-2H3
InChI Key:
FCQPOWYUMAWRTK-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1ccc(cc1)CC(=N)SC
Properties
Complexity:
247
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
237.082g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
237.317g/mol
Monoisotopic Mass:
237.082g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
75.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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