5-methyl-1,1-dioxo-3-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-thiopyran-2,6-dicarbonitrile

C15H11F3N2O2S — CID 2806128

IUPAC5-methyl-1,1-dioxo-3-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-thiopyran-2,6-dicarbonitrile
SMILESCC1=C(C#N)S(=O)(=O)C(C#N)C(c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C15H11F3N2O2S/c1-9-5-12(14(8-20)23(21,22)13(9)7-19)10-3-2-4-11(6-10)15(16,17)18/h2-4,6,12,14H,5H2,1H3
InChIKeySOTSTEDQHVJLMG-UHFFFAOYSA-N
MW340.33 g/mol
LogP3.30
Rot. Bonds1

About 5-methyl-1,1-dioxo-3-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-thiopyran-2,6-dicarbonitrile

5-methyl-1,1-dioxo-3-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-thiopyran-2,6-dicarbonitrile (PubChem CID 2806128) has the molecular formula C15H11F3N2O2S and a molecular weight of 340.33 g/mol. Its IUPAC name is 5-methyl-1,1-dioxo-3-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-thiopyran-2,6-dicarbonitrile.

Molecular Properties

Compound Name5-methyl-1,1-dioxo-3-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-thiopyran-2,6-dicarbonitrile
PubChem CID2806128
Molecular FormulaC15H11F3N2O2S
Molecular Weight340.33 g/mol
Exact Mass340.05
IUPAC Name5-methyl-1,1-dioxo-3-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-thiopyran-2,6-dicarbonitrile
SMILESCC1=C(C#N)S(=O)(=O)C(C#N)C(c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C15H11F3N2O2S/c1-9-5-12(14(8-20)23(21,22)13(9)7-19)10-3-2-4-11(6-10)15(16,17)18/h2-4,6,12,14H,5H2,1H3
InChIKeySOTSTEDQHVJLMG-UHFFFAOYSA-N
XLogP3.30
TPSA81.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-methyl-1,1-dioxo-3-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-thiopyran-2,6-dicarbonitrile with MolForge

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Related Compounds

5-Methyl-1,1-dioxo-3-phenyl-1,2,3,4-tetrahydro-1lambda~6~-thiine-2,6-dicarbonitrile
CID 2806103
2-(((3-(Trifluoromethyl)phenyl)methyl)sulfonyl)acetonitrile
CID 2782434
3-[3,5-Bis(trifluoromethyl)phenyl]-2-propylsulfonylprop-2-enenitrile
CID 2739143
(E)-3-[3,5-bis(trifluoromethyl)phenyl]-2-propylsulfonylprop-2-enenitrile
CID 5703038
(E)-3-[3,5-bis(trifluoromethyl)phenyl]-2-tert-butylsulfonylprop-2-enenitrile
CID 5703039
2-[(1,1-dioxidotetrahydro-2H-thiopyran-3-yl)methyl]benzonitrile
CID 70743197
(E)-3-[2-fluoro-5-[[3-(trifluoromethyl)phenyl]methyl]phenyl]-2-methylsulfonylprop-2-enenitrile
CID 155517146
(E)-3-[2-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]phenyl]-2-methylsulfonylprop-2-enenitrile
CID 155528884
(E)-3-[5-[(3,4-difluorophenyl)methyl]-2-fluorophenyl]-2-methylsulfonylprop-2-enenitrile
CID 155545569
[1-(Benzylsulfonylmethyl)-2,2,3,3,4,4-hexafluoro-butylidene]malononitrile
CID 12024938
3,3'-(1,1,3,3-Tetraoxido-5-phenyl-1,3-dithiane-2,2-diyl)dipropanenitrile
CID 2256027
[(2S)-2-(3,3,3-trifluoropropylsulfonyl)but-3-en-2-yl]benzene
CID 146167607

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1,1-dioxo-3-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-thiopyran-2,6-dicarbonitrile?
The IUPAC name of 5-methyl-1,1-dioxo-3-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-thiopyran-2,6-dicarbonitrile (CID 2806128) is 5-methyl-1,1-dioxo-3-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-thiopyran-2,6-dicarbonitrile.
What is the SMILES notation for 5-methyl-1,1-dioxo-3-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-thiopyran-2,6-dicarbonitrile?
The canonical SMILES for 5-methyl-1,1-dioxo-3-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-thiopyran-2,6-dicarbonitrile is CC1=C(C#N)S(=O)(=O)C(C#N)C(c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of 5-methyl-1,1-dioxo-3-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-thiopyran-2,6-dicarbonitrile?
The InChIKey is SOTSTEDQHVJLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O2S/c1-9-5-12(14(8-20)23(21,22)13(9)7-19)10-3-2-4-11(6-10)15(16,17)18/h2-4,6,12,14H,5H2,1H3.
What are the key properties of 5-methyl-1,1-dioxo-3-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-thiopyran-2,6-dicarbonitrile?
5-methyl-1,1-dioxo-3-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-thiopyran-2,6-dicarbonitrile has a molecular weight of 340.33 g/mol, XLogP of 3.30, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1,1-dioxo-3-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-thiopyran-2,6-dicarbonitrile is sourced from PubChem (CID 2806128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).