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Home > Other Building Blocks > 81741-99-3
81741-99-3 | Ro 22-0654
CAS No: 81741-99-3 Catalog No: AG005186 MDL No:
Product Description
Catalog Number:
AG005186
Chemical Name:
Ro 22-0654
CAS Number:
81741-99-3
Molecular Formula:
C8H11NO2S
Molecular Weight:
185.2434
IUPAC Name:
methyl 4-amino-5-ethylthiophene-3-carboxylate
InChI:
InChI=1S/C8H11NO2S/c1-3-6-7(9)5(4-12-6)8(10)11-2/h4H,3,9H2,1-2H3
InChI Key:
DFTUDTYQWOYUKT-UHFFFAOYSA-N
SMILES:
COC(=O)c1csc(c1N)CC
UNII:
2MM80KQN4J
Properties
Complexity:
174
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
185.051g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
185.241g/mol
Monoisotopic Mass:
185.051g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
80.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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