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89556-17-2 | 3-Thiophenecarboxylic acid, 5-methyl-2-(phenylethynyl)-
CAS No: 89556-17-2 Catalog No: AG003ZG1 MDL No:
Product Description
Catalog Number:
AG003ZG1
Chemical Name:
3-Thiophenecarboxylic acid, 5-methyl-2-(phenylethynyl)-
CAS Number:
89556-17-2
Molecular Formula:
C14H10O2S
Molecular Weight:
242.2930
IUPAC Name:
5-methyl-2-(2-phenylethynyl)thiophene-3-carboxylic acid
InChI:
InChI=1S/C14H10O2S/c1-10-9-12(14(15)16)13(17-10)8-7-11-5-3-2-4-6-11/h2-6,9H,1H3,(H,15,16)
InChI Key:
XITASALAHKPSIP-UHFFFAOYSA-N
SMILES:
Cc1sc(c(c1)C(=O)O)C#Cc1ccccc1
Properties
Complexity:
346
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
242.04g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
242.292g/mol
Monoisotopic Mass:
242.04g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
65.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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