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87388-89-4 | 1H-Pyrrole, 3-acetyl-4-(4-methylphenyl)-1-[(trichloromethyl)thio]-
CAS No: 87388-89-4 Catalog No: AG004GQ7 MDL No:
Product Description
Catalog Number:
AG004GQ7
Chemical Name:
1H-Pyrrole, 3-acetyl-4-(4-methylphenyl)-1-[(trichloromethyl)thio]-
CAS Number:
87388-89-4
Molecular Formula:
C14H12Cl3NOS
Molecular Weight:
348.6752
IUPAC Name:
1-[4-(4-methylphenyl)-1-(trichloromethylsulfanyl)pyrrol-3-yl]ethanone
InChI:
InChI=1S/C14H12Cl3NOS/c1-9-3-5-11(6-4-9)13-8-18(20-14(15,16)17)7-12(13)10(2)19/h3-8H,1-2H3
InChI Key:
JKZMBXDGCBDJND-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)c1cn(cc1C(=O)C)SC(Cl)(Cl)Cl
Properties
Complexity:
353
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
346.971g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
348.666g/mol
Monoisotopic Mass:
346.971g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
47.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.8
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