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168850-69-9 | 2-Thiophenecarboxylic acid, 4,5-dimethyl-, methyl ester
CAS No: 168850-69-9 Catalog No: AG001YC5 MDL No:
Product Description
Catalog Number:
AG001YC5
Chemical Name:
2-Thiophenecarboxylic acid, 4,5-dimethyl-, methyl ester
CAS Number:
168850-69-9
Molecular Formula:
C8H10O2S
Molecular Weight:
170.2288
IUPAC Name:
methyl 4,5-dimethylthiophene-2-carboxylate
InChI:
InChI=1S/C8H10O2S/c1-5-4-7(8(9)10-3)11-6(5)2/h4H,1-3H3
InChI Key:
XXADHBPGMPBSBE-UHFFFAOYSA-N
SMILES:
COC(=O)c1sc(c(c1)C)C
Properties
Complexity:
158
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
170.04g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
170.226g/mol
Monoisotopic Mass:
170.04g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
54.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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