3-(difluoromethoxy)-5-methylsulfanyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyridine

C20H20F5NO2S2 — CID 144946034

IUPAC3-(difluoromethoxy)-5-methylsulfanyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyridine
SMILESCSc1cnc(C2CC(C)(Sc3cccc(C(F)(F)F)c3)CCO2)c(OC(F)F)c1
InChIInChI=1S/C20H20F5NO2S2/c1-19(30-13-5-3-4-12(8-13)20(23,24)25)6-7-27-16(10-19)17-15(28-18(21)22)9-14(29-2)11-26-17/h3-5,8-9,11,16,18H,6-7,10H2,1-2H3
InChIKeyVBMZWVVVWBQDKI-UHFFFAOYSA-N
MW465.51 g/mol
LogP6.83
Rot. Bonds6

About 3-(difluoromethoxy)-5-methylsulfanyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyridine

3-(difluoromethoxy)-5-methylsulfanyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyridine (PubChem CID 144946034) has the molecular formula C20H20F5NO2S2 and a molecular weight of 465.51 g/mol. Its IUPAC name is 3-(difluoromethoxy)-5-methylsulfanyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyridine.

Molecular Properties

Compound Name3-(difluoromethoxy)-5-methylsulfanyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyridine
PubChem CID144946034
Molecular FormulaC20H20F5NO2S2
Molecular Weight465.51 g/mol
Exact Mass465.09
IUPAC Name3-(difluoromethoxy)-5-methylsulfanyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyridine
SMILESCSc1cnc(C2CC(C)(Sc3cccc(C(F)(F)F)c3)CCO2)c(OC(F)F)c1
InChIInChI=1S/C20H20F5NO2S2/c1-19(30-13-5-3-4-12(8-13)20(23,24)25)6-7-27-16(10-19)17-15(28-18(21)22)9-14(29-2)11-26-17/h3-5,8-9,11,16,18H,6-7,10H2,1-2H3
InChIKeyVBMZWVVVWBQDKI-UHFFFAOYSA-N
XLogP6.83
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.51
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(difluoromethoxy)-5-methylsulfanyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyridine with MolForge

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Related Compounds

[4-[3-(Fluoromethoxy)-2-pyridinyl]phenyl]-imino-methyl-oxo-lambda6-sulfane
CID 168289625
3-(2-Hydroxysulfanylethoxy)-2-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine
CID 18797518
2-[[2-(3-Methylsulfonylphenyl)-5-(trifluoromethyl)-3-pyridinyl]oxy]ethanol
CID 18797535
3-(2-Methoxyethoxy)-2-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine
CID 18797555
2-(Difluoromethyl)-3-methoxy-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]pyridine
CID 22917298
3-Methoxy-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-2-(trifluoromethyl)pyridine
CID 22917358
3-[2,2-Dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]-5-methoxypyridine
CID 23195790
2-[4-methoxy-2,2-dimethyl-6-(trifluoromethylsulfanyl)-3H-chromen-4-yl]pyridine
CID 23195791
2,2-dimethyl-4-pyridin-2-yl-6-(trifluoromethylsulfanyl)-3H-chromen-4-ol
CID 23195810
(2R,3R,4S,5S)-2-[[6-(4-fluorophenyl)-3-pyridinyl]oxy]thiane-3,4,5-triol
CID 44196148
(2R,3R,4S,5S)-2-[[2-(4-fluorophenyl)-3-pyridinyl]oxy]thiane-3,4,5-triol
CID 44196149
1-Methylethyl 4-[({6-[2-fluoro-4-(methylthio)phenyl]-3-pyridinyl}oxy)methyl]-1-piperidinecarboxylate
CID 66673094

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-5-methylsulfanyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyridine?
The IUPAC name of 3-(difluoromethoxy)-5-methylsulfanyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyridine (CID 144946034) is 3-(difluoromethoxy)-5-methylsulfanyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyridine.
What is the SMILES notation for 3-(difluoromethoxy)-5-methylsulfanyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyridine?
The canonical SMILES for 3-(difluoromethoxy)-5-methylsulfanyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyridine is CSc1cnc(C2CC(C)(Sc3cccc(C(F)(F)F)c3)CCO2)c(OC(F)F)c1.
What is the InChIKey of 3-(difluoromethoxy)-5-methylsulfanyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyridine?
The InChIKey is VBMZWVVVWBQDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F5NO2S2/c1-19(30-13-5-3-4-12(8-13)20(23,24)25)6-7-27-16(10-19)17-15(28-18(21)22)9-14(29-2)11-26-17/h3-5,8-9,11,16,18H,6-7,10H2,1-2H3.
What are the key properties of 3-(difluoromethoxy)-5-methylsulfanyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyridine?
3-(difluoromethoxy)-5-methylsulfanyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyridine has a molecular weight of 465.51 g/mol, XLogP of 6.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-5-methylsulfanyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyridine is sourced from PubChem (CID 144946034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).