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

C98H104Cl2N10O5S9 — CID 158549908

IUPAC4-(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
SMILESCc1cc(C)cc(Sc2ccc(C#N)cc2CN2CCOCC2)c1.Cc1cc(C)cc(Sc2ccc(C#N)cc2CN2CCS(=O)(=O)CC2)c1.Cc1cc(C)cc(Sc2ccc(C#N)cc2CN2CCSCC2)c1.Cc1cc(Cl)cc(Sc2ccc(C#N)cc2CN2CCS(=O)(=O)CC2)c1.Cc1cc(Cl)cc(Sc2ccc(C#N)cc2CN2CCSCC2)c1
InChIInChI=1S/C20H22N2O2S2.C20H22N2OS.C20H22N2S2.C19H19ClN2O2S2.C19H19ClN2S2/c1-15-9-16(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;2*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;1-14-8-17(20)11-18(9-14)25-19-3-2-15(12-21)10-16(19)13-22-4-6-26(23,24)7-5-22;1-14-8-17(20)11-18(9-14)24-19-3-2-15(12-21)10-16(19)13-22-4-6-23-7-5-22/h3-4,9-12H,5-8,14H2,1-2H3;2*3-4,9-12H,5-8,14H2,1-2H3;2-3,8-11H,4-7,13H2,1H3;2-3,8-11H,4-7,13H2,1H3
InChIKeyHPOYBIWWNQVALP-UHFFFAOYSA-N
MW1861.48 g/mol
LogP21.71
Rot. Bonds20

About 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

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 (PubChem CID 158549908) has the molecular formula C98H104Cl2N10O5S9 and a molecular weight of 1861.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID158549908
Molecular FormulaC98H104Cl2N10O5S9
Molecular Weight1861.48 g/mol
Exact Mass1858.51
IUPAC Name4-(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
SMILESCc1cc(C)cc(Sc2ccc(C#N)cc2CN2CCOCC2)c1.Cc1cc(C)cc(Sc2ccc(C#N)cc2CN2CCS(=O)(=O)CC2)c1.Cc1cc(C)cc(Sc2ccc(C#N)cc2CN2CCSCC2)c1.Cc1cc(Cl)cc(Sc2ccc(C#N)cc2CN2CCS(=O)(=O)CC2)c1.Cc1cc(Cl)cc(Sc2ccc(C#N)cc2CN2CCSCC2)c1
InChIInChI=1S/C20H22N2O2S2.C20H22N2OS.C20H22N2S2.C19H19ClN2O2S2.C19H19ClN2S2/c1-15-9-16(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;2*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;1-14-8-17(20)11-18(9-14)25-19-3-2-15(12-21)10-16(19)13-22-4-6-26(23,24)7-5-22;1-14-8-17(20)11-18(9-14)24-19-3-2-15(12-21)10-16(19)13-22-4-6-23-7-5-22/h3-4,9-12H,5-8,14H2,1-2H3;2*3-4,9-12H,5-8,14H2,1-2H3;2-3,8-11H,4-7,13H2,1H3;2-3,8-11H,4-7,13H2,1H3
InChIKeyHPOYBIWWNQVALP-UHFFFAOYSA-N
XLogP21.71
TPSA212.66 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds20
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001861.48
LogP ≤ 521.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C)cc(Sc2ccc(C#N)cc2CN2CCOCC2)c1.Cc1cc(C)cc(Sc2ccc(C#N)cc2CN2CCS(=O)(=O)CC2)c1.Cc1cc(C)cc(Sc2ccc(C#N)cc2CN2CCSCC2)c1.Cc1cc(Cl)cc(Sc2ccc(C#N)cc2CN2CCS(=O)(=O)CC2)c1.Cc1cc(Cl)cc(Sc2ccc(C#N)cc2CN2CCSCC2)c1.
What is the InChIKey of 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?
The InChIKey is HPOYBIWWNQVALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S2.C20H22N2OS.C20H22N2S2.C19H19ClN2O2S2.C19H19ClN2S2/c1-15-9-16(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;2*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;1-14-8-17(20)11-18(9-14)25-19-3-2-15(12-21)10-16(19)13-22-4-6-26(23,24)7-5-22;1-14-8-17(20)11-18(9-14)24-19-3-2-15(12-21)10-16(19)13-22-4-6-23-7-5-22/h3-4,9-12H,5-8,14H2,1-2H3;2*3-4,9-12H,5-8,14H2,1-2H3;2-3,8-11H,4-7,13H2,1H3;2-3,8-11H,4-7,13H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 1861.48 g/mol, XLogP of 21.71, 20 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158549908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).