imino-methyl-oxo-[4-[2-[4-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]-λ6-sulfane

C20H16F3NOS2 — CID 170092101

IUPACimino-methyl-oxo-[4-[2-[4-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]-λ6-sulfane
SMILES[H]N=S(C)(=O)c1ccc(-c2ccccc2Sc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H16F3NOS2/c1-27(24,25)17-12-6-14(7-13-17)18-4-2-3-5-19(18)26-16-10-8-15(9-11-16)20(21,22)23/h2-13,24H,1H3
InChIKeyVMLINQVZPQIHFP-UHFFFAOYSA-N
MW407.48 g/mol
LogP6.56
Rot. Bonds4

About imino-methyl-oxo-[4-[2-[4-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]-λ6-sulfane

imino-methyl-oxo-[4-[2-[4-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]-λ6-sulfane (PubChem CID 170092101) has the molecular formula C20H16F3NOS2 and a molecular weight of 407.48 g/mol. Its IUPAC name is imino-methyl-oxo-[4-[2-[4-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]-λ6-sulfane.

Molecular Properties

Compound Nameimino-methyl-oxo-[4-[2-[4-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]-λ6-sulfane
PubChem CID170092101
Molecular FormulaC20H16F3NOS2
Molecular Weight407.48 g/mol
Exact Mass407.06
IUPAC Nameimino-methyl-oxo-[4-[2-[4-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]-λ6-sulfane
SMILES[H]N=S(C)(=O)c1ccc(-c2ccccc2Sc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H16F3NOS2/c1-27(24,25)17-12-6-14(7-13-17)18-4-2-3-5-19(18)26-16-10-8-15(9-11-16)20(21,22)23/h2-13,24H,1H3
InChIKeyVMLINQVZPQIHFP-UHFFFAOYSA-N
XLogP6.56
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.48
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-Difluoro-1-(4-(phenylsulfonyl)phenethyl)benzene
CID 21099424
(4-tert-Butylphenyl)diphenylsulfonium triflate
CID 2783197
1-fluoro-4-{(E)-2-[4-(methylsulfonyl)phenyl]-2-phenylvinyl}benzene
CID 11291120
1,2-Difluoro-4-[2-(4-methanesulfonyl-phenyl)-2-phenyl-vinyl]-benzene
CID 44388897
4-(4-Methylbenzenesulfonyl)-1,1'-biphenyl
CID 2801718
Tris(4-tert-butylphenyl)sulfonium perfluorobutanesulfonate
CID 16216937
(4-Cyclohexylphenyl)(diphenyl)sulfanium nonafluorobutane-1-sulfonate
CID 21863813
Diphenyl(2,4,6-trimethylphenyl)sulfonium perfluoro-1-octanesulfonate
CID 22272239
(4-Methylphenyl)diphenylsulfonium triflate
CID 16213832
1-[(Diphenylmethyl)sulfinyl]-4-methylbenzene
CID 225274
[4-(Benzenesulfonyl)-4,4-difluoro-1-phenylbutyl]benzene
CID 12155713
1-[(E)-2-(4-fluorophenyl)-2-phenylethenyl]-4-methylsulfonylbenzene
CID 76327241

Frequently Asked Questions

What is the IUPAC name of imino-methyl-oxo-[4-[2-[4-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]-λ6-sulfane?
The IUPAC name of imino-methyl-oxo-[4-[2-[4-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]-λ6-sulfane (CID 170092101) is imino-methyl-oxo-[4-[2-[4-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]-λ6-sulfane.
What is the SMILES notation for imino-methyl-oxo-[4-[2-[4-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]-λ6-sulfane?
The canonical SMILES for imino-methyl-oxo-[4-[2-[4-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]-λ6-sulfane is [H]N=S(C)(=O)c1ccc(-c2ccccc2Sc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of imino-methyl-oxo-[4-[2-[4-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]-λ6-sulfane?
The InChIKey is VMLINQVZPQIHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NOS2/c1-27(24,25)17-12-6-14(7-13-17)18-4-2-3-5-19(18)26-16-10-8-15(9-11-16)20(21,22)23/h2-13,24H,1H3.
What are the key properties of imino-methyl-oxo-[4-[2-[4-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]-λ6-sulfane?
imino-methyl-oxo-[4-[2-[4-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]-λ6-sulfane has a molecular weight of 407.48 g/mol, XLogP of 6.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for imino-methyl-oxo-[4-[2-[4-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]-λ6-sulfane is sourced from PubChem (CID 170092101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).