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116368-65-1 | 2-Thiophenecarboxylic acid, 4-acetyl-5-methyl-, methyl ester
CAS No: 116368-65-1 Catalog No: AG000CAR MDL No:
Product Description
Catalog Number:
AG000CAR
Chemical Name:
2-Thiophenecarboxylic acid, 4-acetyl-5-methyl-, methyl ester
CAS Number:
116368-65-1
Molecular Formula:
C9H10O3S
Molecular Weight:
198.2389
IUPAC Name:
methyl 4-acetyl-5-methylthiophene-2-carboxylate
InChI:
InChI=1S/C9H10O3S/c1-5(10)7-4-8(9(11)12-3)13-6(7)2/h4H,1-3H3
InChI Key:
GRYKQRDKTNFJQN-UHFFFAOYSA-N
SMILES:
COC(=O)c1sc(c(c1)C(=O)C)C
Properties
Complexity:
227
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
198.035g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
198.236g/mol
Monoisotopic Mass:
198.035g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
71.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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