imino-methyl-oxo-[3-[2-[4-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]-λ6-sulfane

C20H16F3NOS2 — CID 169108520

IUPACimino-methyl-oxo-[3-[2-[4-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]-λ6-sulfane
SMILES[H]N=S(C)(=O)c1cccc(-c2ccccc2Sc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C20H16F3NOS2/c1-27(24,25)17-6-4-5-14(13-17)18-7-2-3-8-19(18)26-16-11-9-15(10-12-16)20(21,22)23/h2-13,24H,1H3
InChIKeyBQSUKNMKPIGLAQ-UHFFFAOYSA-N
MW407.48 g/mol
LogP6.56
Rot. Bonds4

About imino-methyl-oxo-[3-[2-[4-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]-λ6-sulfane

imino-methyl-oxo-[3-[2-[4-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]-λ6-sulfane (PubChem CID 169108520) has the molecular formula C20H16F3NOS2 and a molecular weight of 407.48 g/mol. Its IUPAC name is imino-methyl-oxo-[3-[2-[4-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]-λ6-sulfane.

Molecular Properties

Compound Nameimino-methyl-oxo-[3-[2-[4-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]-λ6-sulfane
PubChem CID169108520
Molecular FormulaC20H16F3NOS2
Molecular Weight407.48 g/mol
Exact Mass407.06
IUPAC Nameimino-methyl-oxo-[3-[2-[4-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]-λ6-sulfane
SMILES[H]N=S(C)(=O)c1cccc(-c2ccccc2Sc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C20H16F3NOS2/c1-27(24,25)17-6-4-5-14(13-17)18-7-2-3-8-19(18)26-16-11-9-15(10-12-16)20(21,22)23/h2-13,24H,1H3
InChIKeyBQSUKNMKPIGLAQ-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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Frequently Asked Questions

What is the IUPAC name of imino-methyl-oxo-[3-[2-[4-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]-λ6-sulfane?
The IUPAC name of imino-methyl-oxo-[3-[2-[4-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]-λ6-sulfane (CID 169108520) is imino-methyl-oxo-[3-[2-[4-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]-λ6-sulfane.
What is the SMILES notation for imino-methyl-oxo-[3-[2-[4-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]-λ6-sulfane?
The canonical SMILES for imino-methyl-oxo-[3-[2-[4-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]-λ6-sulfane is [H]N=S(C)(=O)c1cccc(-c2ccccc2Sc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of imino-methyl-oxo-[3-[2-[4-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]-λ6-sulfane?
The InChIKey is BQSUKNMKPIGLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NOS2/c1-27(24,25)17-6-4-5-14(13-17)18-7-2-3-8-19(18)26-16-11-9-15(10-12-16)20(21,22)23/h2-13,24H,1H3.
What are the key properties of imino-methyl-oxo-[3-[2-[4-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]-λ6-sulfane?
imino-methyl-oxo-[3-[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-[3-[2-[4-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]-λ6-sulfane is sourced from PubChem (CID 169108520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).