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157889-58-2 | 2-Propynoic acid, 3-[2-(methylthio)phenyl]-, ethyl ester
CAS No: 157889-58-2 Catalog No: AG001PSE MDL No:
Product Description
Catalog Number:
AG001PSE
Chemical Name:
2-Propynoic acid, 3-[2-(methylthio)phenyl]-, ethyl ester
CAS Number:
157889-58-2
Molecular Formula:
C12H12O2S
Molecular Weight:
220.2875
IUPAC Name:
ethyl 3-(2-methylsulfanylphenyl)prop-2-ynoate
InChI:
InChI=1S/C12H12O2S/c1-3-14-12(13)9-8-10-6-4-5-7-11(10)15-2/h4-7H,3H2,1-2H3
InChI Key:
DKFAIZQIIQTMKB-UHFFFAOYSA-N
SMILES:
CCOC(=O)C#Cc1ccccc1SC
Properties
Complexity:
274
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
220.056g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
220.286g/mol
Monoisotopic Mass:
220.056g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
51.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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