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113461-97-5 | Acetic acid, 2-[(3-formyl-1H-indol-4-yl)thio]-, methyl ester
CAS No: 113461-97-5 Catalog No: AG0008O5 MDL No:
Product Description
Catalog Number:
AG0008O5
Chemical Name:
Acetic acid, 2-[(3-formyl-1H-indol-4-yl)thio]-, methyl ester
CAS Number:
113461-97-5
Molecular Formula:
C12H11NO3S
Molecular Weight:
249.2856
IUPAC Name:
methyl 2-[(3-formyl-1H-indol-4-yl)sulfanyl]acetate
InChI:
InChI=1S/C12H11NO3S/c1-16-11(15)7-17-10-4-2-3-9-12(10)8(6-14)5-13-9/h2-6,13H,7H2,1H3
InChI Key:
DKOLHMBSPQQSNQ-UHFFFAOYSA-N
SMILES:
COC(=O)CSc1cccc2c1c(C=O)c[nH]2
Properties
Complexity:
298
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
249.046g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
249.284g/mol
Monoisotopic Mass:
249.046g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
84.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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