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18076-45-4 | Butanethioamide, N-(4-methoxyphenyl)-3-oxo-
CAS No: 18076-45-4 Catalog No: AG0022C9 MDL No:
Product Description
Catalog Number:
AG0022C9
Chemical Name:
Butanethioamide, N-(4-methoxyphenyl)-3-oxo-
CAS Number:
18076-45-4
Molecular Formula:
C11H13NO2S
Molecular Weight:
223.2914
IUPAC Name:
N-(4-methoxyphenyl)-3-oxobutanethioamide
InChI:
InChI=1S/C11H13NO2S/c1-8(13)7-11(15)12-9-3-5-10(14-2)6-4-9/h3-6H,7H2,1-2H3,(H,12,15)
InChI Key:
RUQXFGQEGXKEBA-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)NC(=S)CC(=O)C
Properties
Complexity:
235
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
223.067g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
223.29g/mol
Monoisotopic Mass:
223.067g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
70.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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