4-(3,5-dimethylphenyl)sulfanyl-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzonitrile;3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanylbenzonitrile;4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanyl-3-(morpholin-4-ylmethyl)benzonitrile;4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanyl-3-(thiomorpholin-4-ylmethyl)benzonitrile

C80H79F9N8O5S7 — CID 158683406

IUPAC4-(3,5-dimethylphenyl)sulfanyl-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzonitrile;3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanylbenzonitrile;4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanyl-3-(morpholin-4-ylmethyl)benzonitrile;4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanyl-3-(thiomorpholin-4-ylmethyl)benzonitrile
SMILESCc1cc(C)cc(Sc2ccc(C#N)cc2CN2CCS(=O)(=O)CC2)c1.Cc1cc(Sc2ccc(C#N)cc2CN2CCOCC2)cc(C(F)(F)F)c1.Cc1cc(Sc2ccc(C#N)cc2CN2CCS(=O)(=O)CC2)cc(C(F)(F)F)c1.Cc1cc(Sc2ccc(C#N)cc2CN2CCSCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H19F3N2O2S2.C20H19F3N2OS.C20H19F3N2S2.C20H22N2O2S2/c1-14-8-17(20(21,22)23)11-18(9-14)28-19-3-2-15(12-24)10-16(19)13-25-4-6-29(26,27)7-5-25;2*1-14-8-17(20(21,22)23)11-18(9-14)27-19-3-2-15(12-24)10-16(19)13-25-4-6-26-7-5-25;1-15-9-16(2)11-19(10-15)25-20-4-3-17(13-21)12-18(20)14-22-5-7-26(23,24)8-6-22/h2-3,8-11H,4-7,13H2,1H3;2*2-3,8-11H,4-7,13H2,1H3;3-4,9-12H,5-8,14H2,1-2H3
InChIKeyIFKRCJWORJKIPL-UHFFFAOYSA-N
MW1628.01 g/mol
LogP18.28
Rot. Bonds16

About 4-(3,5-dimethylphenyl)sulfanyl-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzonitrile;3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanylbenzonitrile;4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanyl-3-(morpholin-4-ylmethyl)benzonitrile;4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanyl-3-(thiomorpholin-4-ylmethyl)benzonitrile

4-(3,5-dimethylphenyl)sulfanyl-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzonitrile;3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanylbenzonitrile;4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanyl-3-(morpholin-4-ylmethyl)benzonitrile;4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanyl-3-(thiomorpholin-4-ylmethyl)benzonitrile (PubChem CID 158683406) has the molecular formula C80H79F9N8O5S7 and a molecular weight of 1628.01 g/mol. Its IUPAC name is 4-(3,5-dimethylphenyl)sulfanyl-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzonitrile;3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanylbenzonitrile;4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanyl-3-(morpholin-4-ylmethyl)benzonitrile;4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanyl-3-(thiomorpholin-4-ylmethyl)benzonitrile.

Molecular Properties

Compound Name4-(3,5-dimethylphenyl)sulfanyl-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzonitrile;3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanylbenzonitrile;4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanyl-3-(morpholin-4-ylmethyl)benzonitrile;4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanyl-3-(thiomorpholin-4-ylmethyl)benzonitrile
PubChem CID158683406
Molecular FormulaC80H79F9N8O5S7
Molecular Weight1628.01 g/mol
Exact Mass1626.41
IUPAC Name4-(3,5-dimethylphenyl)sulfanyl-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzonitrile;3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanylbenzonitrile;4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanyl-3-(morpholin-4-ylmethyl)benzonitrile;4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanyl-3-(thiomorpholin-4-ylmethyl)benzonitrile
SMILESCc1cc(C)cc(Sc2ccc(C#N)cc2CN2CCS(=O)(=O)CC2)c1.Cc1cc(Sc2ccc(C#N)cc2CN2CCOCC2)cc(C(F)(F)F)c1.Cc1cc(Sc2ccc(C#N)cc2CN2CCS(=O)(=O)CC2)cc(C(F)(F)F)c1.Cc1cc(Sc2ccc(C#N)cc2CN2CCSCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H19F3N2O2S2.C20H19F3N2OS.C20H19F3N2S2.C20H22N2O2S2/c1-14-8-17(20(21,22)23)11-18(9-14)28-19-3-2-15(12-24)10-16(19)13-25-4-6-29(26,27)7-5-25;2*1-14-8-17(20(21,22)23)11-18(9-14)27-19-3-2-15(12-24)10-16(19)13-25-4-6-26-7-5-25;1-15-9-16(2)11-19(10-15)25-20-4-3-17(13-21)12-18(20)14-22-5-7-26(23,24)8-6-22/h2-3,8-11H,4-7,13H2,1H3;2*2-3,8-11H,4-7,13H2,1H3;3-4,9-12H,5-8,14H2,1-2H3
InChIKeyIFKRCJWORJKIPL-UHFFFAOYSA-N
XLogP18.28
TPSA185.63 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001628.01
LogP ≤ 518.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Analyze 4-(3,5-dimethylphenyl)sulfanyl-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzonitrile;3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanylbenzonitrile;4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanyl-3-(morpholin-4-ylmethyl)benzonitrile;4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanyl-3-(thiomorpholin-4-ylmethyl)benzonitrile with MolForge

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Related Compounds

4-(3,5-Dimethylphenyl)sulfanyl-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzonitrile;4-(3,5-dimethylphenyl)sulfanyl-3-(thiomorpholin-4-ylmethyl)benzonitrile;3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanylbenzonitrile;4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanyl-3-(morpholin-4-ylmethyl)benzonitrile;4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanyl-3-(thiomorpholin-4-ylmethyl)benzonitrile
CID 157368767
4-Tert-butyl-4-(isocyanomethyl)-1-[(2-methylsulfonylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(3-methylsulfonylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(4-methylsulfonylphenyl)methyl]piperidine;4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]benzonitrile;4-tert-butyl-4-(isocyanomethyl)-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidine
CID 161168721
4-(3-Chloro-5-methylphenyl)sulfanyl-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzonitrile;4-(3-chloro-5-methylphenyl)sulfanyl-3-(thiomorpholin-4-ylmethyl)benzonitrile;4-(3,5-dimethylphenyl)sulfanyl-3-(morpholin-4-ylmethyl)benzonitrile;4-(3,5-dimethylphenyl)sulfanyl-3-(thiomorpholin-4-ylmethyl)benzonitrile
CID 157947631
4-(3-Chloro-5-methylphenyl)sulfanyl-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzonitrile;4-(3-chloro-5-methylphenyl)sulfanyl-3-(thiomorpholin-4-ylmethyl)benzonitrile;4-(3,5-dimethylphenyl)sulfanyl-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzonitrile;4-(3,5-dimethylphenyl)sulfanyl-3-(morpholin-4-ylmethyl)benzonitrile;4-(3,5-dimethylphenyl)sulfanyl-3-(thiomorpholin-4-ylmethyl)benzonitrile
CID 158549908
4-(3-Chloro-5-methylphenyl)sulfanyl-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzonitrile;4-(3,5-dimethylphenyl)sulfanyl-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzonitrile;4-(3,5-dimethylphenyl)sulfanyl-3-(morpholin-4-ylmethyl)benzonitrile;4-(3,5-dimethylphenyl)sulfanyl-3-(thiomorpholin-4-ylmethyl)benzonitrile
CID 160344007
1-Ethyl-4-(2-fluoro-3-methylsulfonylphenyl)piperidine;2-(1-ethylpiperidin-4-yl)-6-methylsulfonylbenzonitrile;4-(2-fluoro-3-methylsulfonylphenyl)-1-(2-methoxyethyl)piperidine;4-(2-fluoro-3-methylsulfonylphenyl)-1-prop-2-enylpiperidine;2-methylsulfonyl-6-(1-propylpiperidin-4-yl)benzonitrile
CID 173172091

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylphenyl)sulfanyl-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzonitrile;3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanylbenzonitrile;4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanyl-3-(morpholin-4-ylmethyl)benzonitrile;4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanyl-3-(thiomorpholin-4-ylmethyl)benzonitrile?
The IUPAC name of 4-(3,5-dimethylphenyl)sulfanyl-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzonitrile;3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanylbenzonitrile;4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanyl-3-(morpholin-4-ylmethyl)benzonitrile;4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanyl-3-(thiomorpholin-4-ylmethyl)benzonitrile (CID 158683406) is 4-(3,5-dimethylphenyl)sulfanyl-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzonitrile;3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanylbenzonitrile;4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanyl-3-(morpholin-4-ylmethyl)benzonitrile;4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanyl-3-(thiomorpholin-4-ylmethyl)benzonitrile.
What is the SMILES notation for 4-(3,5-dimethylphenyl)sulfanyl-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzonitrile;3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanylbenzonitrile;4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanyl-3-(morpholin-4-ylmethyl)benzonitrile;4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanyl-3-(thiomorpholin-4-ylmethyl)benzonitrile?
The canonical SMILES for 4-(3,5-dimethylphenyl)sulfanyl-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzonitrile;3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanylbenzonitrile;4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanyl-3-(morpholin-4-ylmethyl)benzonitrile;4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanyl-3-(thiomorpholin-4-ylmethyl)benzonitrile is Cc1cc(C)cc(Sc2ccc(C#N)cc2CN2CCS(=O)(=O)CC2)c1.Cc1cc(Sc2ccc(C#N)cc2CN2CCOCC2)cc(C(F)(F)F)c1.Cc1cc(Sc2ccc(C#N)cc2CN2CCS(=O)(=O)CC2)cc(C(F)(F)F)c1.Cc1cc(Sc2ccc(C#N)cc2CN2CCSCC2)cc(C(F)(F)F)c1.
What is the InChIKey of 4-(3,5-dimethylphenyl)sulfanyl-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzonitrile;3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanylbenzonitrile;4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanyl-3-(morpholin-4-ylmethyl)benzonitrile;4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanyl-3-(thiomorpholin-4-ylmethyl)benzonitrile?
The InChIKey is IFKRCJWORJKIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O2S2.C20H19F3N2OS.C20H19F3N2S2.C20H22N2O2S2/c1-14-8-17(20(21,22)23)11-18(9-14)28-19-3-2-15(12-24)10-16(19)13-25-4-6-29(26,27)7-5-25;2*1-14-8-17(20(21,22)23)11-18(9-14)27-19-3-2-15(12-24)10-16(19)13-25-4-6-26-7-5-25;1-15-9-16(2)11-19(10-15)25-20-4-3-17(13-21)12-18(20)14-22-5-7-26(23,24)8-6-22/h2-3,8-11H,4-7,13H2,1H3;2*2-3,8-11H,4-7,13H2,1H3;3-4,9-12H,5-8,14H2,1-2H3.
What are the key properties of 4-(3,5-dimethylphenyl)sulfanyl-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzonitrile;3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanylbenzonitrile;4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanyl-3-(morpholin-4-ylmethyl)benzonitrile;4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanyl-3-(thiomorpholin-4-ylmethyl)benzonitrile?
4-(3,5-dimethylphenyl)sulfanyl-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzonitrile;3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanylbenzonitrile;4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanyl-3-(morpholin-4-ylmethyl)benzonitrile;4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanyl-3-(thiomorpholin-4-ylmethyl)benzonitrile has a molecular weight of 1628.01 g/mol, XLogP of 18.28, 16 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylphenyl)sulfanyl-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzonitrile;3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanylbenzonitrile;4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanyl-3-(morpholin-4-ylmethyl)benzonitrile;4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanyl-3-(thiomorpholin-4-ylmethyl)benzonitrile is sourced from PubChem (CID 158683406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).