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

C100H101F9N10O5S9 — CID 157368767

IUPAC4-(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
SMILESCc1cc(C)cc(Sc2ccc(C#N)cc2CN2CCS(=O)(=O)CC2)c1.Cc1cc(C)cc(Sc2ccc(C#N)cc2CN2CCSCC2)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.C20H22N2S2/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;1-15-9-16(2)11-19(10-15)24-20-4-3-17(13-21)12-18(20)14-22-5-7-23-8-6-22/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;3-4,9-12H,5-8,14H2,1-2H3
InChIKeyBJMSEKYGHCMAAH-UHFFFAOYSA-N
MW1982.56 g/mol
LogP23.15
Rot. Bonds20

About 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

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 (PubChem CID 157368767) has the molecular formula C100H101F9N10O5S9 and a molecular weight of 1982.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID157368767
Molecular FormulaC100H101F9N10O5S9
Molecular Weight1982.56 g/mol
Exact Mass1980.53
IUPAC Name4-(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
SMILESCc1cc(C)cc(Sc2ccc(C#N)cc2CN2CCS(=O)(=O)CC2)c1.Cc1cc(C)cc(Sc2ccc(C#N)cc2CN2CCSCC2)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.C20H22N2S2/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;1-15-9-16(2)11-19(10-15)24-20-4-3-17(13-21)12-18(20)14-22-5-7-23-8-6-22/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;3-4,9-12H,5-8,14H2,1-2H3
InChIKeyBJMSEKYGHCMAAH-UHFFFAOYSA-N
XLogP23.15
TPSA212.66 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds20
Heavy Atoms133
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001982.56
LogP ≤ 523.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Analyze 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 with MolForge

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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;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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C)cc(Sc2ccc(C#N)cc2CN2CCS(=O)(=O)CC2)c1.Cc1cc(C)cc(Sc2ccc(C#N)cc2CN2CCSCC2)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;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?
The InChIKey is BJMSEKYGHCMAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O2S2.C20H19F3N2OS.C20H19F3N2S2.C20H22N2O2S2.C20H22N2S2/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;1-15-9-16(2)11-19(10-15)24-20-4-3-17(13-21)12-18(20)14-22-5-7-23-8-6-22/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;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;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?
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 has a molecular weight of 1982.56 g/mol, XLogP of 23.15, 20 rotatable bonds, 0 hydrogen bond donors, and 22 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;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 is sourced from PubChem (CID 157368767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).