[2-[2-(3-chloro-4-fluorophenyl)ethyl]piperidin-1-yl]-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;[2-[2-(4-chloro-2-fluorophenyl)ethyl]piperidin-1-yl]-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;[2-[2-(4-chloro-2-fluorophenyl)ethyl]piperidin-1-yl]-methylidene-(6-methyl-3-pyridinyl)-oxo-λ6-sulfane;[2-[2-(3-chlorophenyl)ethyl]piperidin-1-yl]-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;methane;methylidene-(4-methylphenyl)-oxo-[2-(2-pyridin-2-ylethyl)piperidin-1-yl]-λ6-sulfane

C104H130Cl4F3N7O5S5 — CID 157124134

IUPAC[2-[2-(3-chloro-4-fluorophenyl)ethyl]piperidin-1-yl]-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;[2-[2-(4-chloro-2-fluorophenyl)ethyl]piperidin-1-yl]-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;[2-[2-(4-chloro-2-fluorophenyl)ethyl]piperidin-1-yl]-methylidene-(6-methyl-3-pyridinyl)-oxo-λ6-sulfane;[2-[2-(3-chlorophenyl)ethyl]piperidin-1-yl]-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;methane;methylidene-(4-methylphenyl)-oxo-[2-(2-pyridin-2-ylethyl)piperidin-1-yl]-λ6-sulfane
SMILESC.C=S(=O)(c1ccc(C)cc1)N1CCCCC1CCc1ccc(Cl)cc1F.C=S(=O)(c1ccc(C)cc1)N1CCCCC1CCc1ccc(F)c(Cl)c1.C=S(=O)(c1ccc(C)cc1)N1CCCCC1CCc1cccc(Cl)c1.C=S(=O)(c1ccc(C)cc1)N1CCCCC1CCc1ccccn1.C=S(=O)(c1ccc(C)nc1)N1CCCCC1CCc1ccc(Cl)cc1F
InChIInChI=1S/2C21H25ClFNOS.C21H26ClNOS.C20H24ClFN2OS.C20H26N2OS.CH4/c1-16-6-12-20(13-7-16)26(2,25)24-14-4-3-5-19(24)11-9-17-8-10-18(22)15-21(17)23;1-16-6-11-19(12-7-16)26(2,25)24-14-4-3-5-18(24)10-8-17-9-13-21(23)20(22)15-17;1-17-9-13-21(14-10-17)25(2,24)23-15-4-3-8-20(23)12-11-18-6-5-7-19(22)16-18;1-15-6-11-19(14-23-15)26(2,25)24-12-4-3-5-18(24)10-8-16-7-9-17(21)13-20(16)22;1-17-9-13-20(14-10-17)24(2,23)22-16-6-4-8-19(22)12-11-18-7-3-5-15-21-18;/h6-8,10,12-13,15,19H,2-5,9,11,14H2,1H3;6-7,9,11-13,15,18H,2-5,8,10,14H2,1H3;5-7,9-10,13-14,16,20H,2-4,8,11-12,15H2,1H3;6-7,9,11,13-14,18H,2-5,8,10,12H2,1H3;3,5,7,9-10,13-15,19H,2,4,6,8,11-12,16H2,1H3;1H4
InChIKeyAIHYQABJNZZFOY-UHFFFAOYSA-N
MW1917.37 g/mol
LogP24.82
Rot. Bonds25

About [2-[2-(3-chloro-4-fluorophenyl)ethyl]piperidin-1-yl]-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;[2-[2-(4-chloro-2-fluorophenyl)ethyl]piperidin-1-yl]-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;[2-[2-(4-chloro-2-fluorophenyl)ethyl]piperidin-1-yl]-methylidene-(6-methyl-3-pyridinyl)-oxo-λ6-sulfane;[2-[2-(3-chlorophenyl)ethyl]piperidin-1-yl]-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;methane;methylidene-(4-methylphenyl)-oxo-[2-(2-pyridin-2-ylethyl)piperidin-1-yl]-λ6-sulfane

[2-[2-(3-chloro-4-fluorophenyl)ethyl]piperidin-1-yl]-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;[2-[2-(4-chloro-2-fluorophenyl)ethyl]piperidin-1-yl]-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;[2-[2-(4-chloro-2-fluorophenyl)ethyl]piperidin-1-yl]-methylidene-(6-methyl-3-pyridinyl)-oxo-λ6-sulfane;[2-[2-(3-chlorophenyl)ethyl]piperidin-1-yl]-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;methane;methylidene-(4-methylphenyl)-oxo-[2-(2-pyridin-2-ylethyl)piperidin-1-yl]-λ6-sulfane (PubChem CID 157124134) has the molecular formula C104H130Cl4F3N7O5S5 and a molecular weight of 1917.37 g/mol. Its IUPAC name is [2-[2-(3-chloro-4-fluorophenyl)ethyl]piperidin-1-yl]-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;[2-[2-(4-chloro-2-fluorophenyl)ethyl]piperidin-1-yl]-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;[2-[2-(4-chloro-2-fluorophenyl)ethyl]piperidin-1-yl]-methylidene-(6-methyl-3-pyridinyl)-oxo-λ6-sulfane;[2-[2-(3-chlorophenyl)ethyl]piperidin-1-yl]-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;methane;methylidene-(4-methylphenyl)-oxo-[2-(2-pyridin-2-ylethyl)piperidin-1-yl]-λ6-sulfane.

Molecular Properties

Compound Name[2-[2-(3-chloro-4-fluorophenyl)ethyl]piperidin-1-yl]-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;[2-[2-(4-chloro-2-fluorophenyl)ethyl]piperidin-1-yl]-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;[2-[2-(4-chloro-2-fluorophenyl)ethyl]piperidin-1-yl]-methylidene-(6-methyl-3-pyridinyl)-oxo-λ6-sulfane;[2-[2-(3-chlorophenyl)ethyl]piperidin-1-yl]-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;methane;methylidene-(4-methylphenyl)-oxo-[2-(2-pyridin-2-ylethyl)piperidin-1-yl]-λ6-sulfane
PubChem CID157124134
Molecular FormulaC104H130Cl4F3N7O5S5
Molecular Weight1917.37 g/mol
Exact Mass1913.74
IUPAC Name[2-[2-(3-chloro-4-fluorophenyl)ethyl]piperidin-1-yl]-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;[2-[2-(4-chloro-2-fluorophenyl)ethyl]piperidin-1-yl]-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;[2-[2-(4-chloro-2-fluorophenyl)ethyl]piperidin-1-yl]-methylidene-(6-methyl-3-pyridinyl)-oxo-λ6-sulfane;[2-[2-(3-chlorophenyl)ethyl]piperidin-1-yl]-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;methane;methylidene-(4-methylphenyl)-oxo-[2-(2-pyridin-2-ylethyl)piperidin-1-yl]-λ6-sulfane
SMILESC.C=S(=O)(c1ccc(C)cc1)N1CCCCC1CCc1ccc(Cl)cc1F.C=S(=O)(c1ccc(C)cc1)N1CCCCC1CCc1ccc(F)c(Cl)c1.C=S(=O)(c1ccc(C)cc1)N1CCCCC1CCc1cccc(Cl)c1.C=S(=O)(c1ccc(C)cc1)N1CCCCC1CCc1ccccn1.C=S(=O)(c1ccc(C)nc1)N1CCCCC1CCc1ccc(Cl)cc1F
InChIInChI=1S/2C21H25ClFNOS.C21H26ClNOS.C20H24ClFN2OS.C20H26N2OS.CH4/c1-16-6-12-20(13-7-16)26(2,25)24-14-4-3-5-19(24)11-9-17-8-10-18(22)15-21(17)23;1-16-6-11-19(12-7-16)26(2,25)24-14-4-3-5-18(24)10-8-17-9-13-21(23)20(22)15-17;1-17-9-13-21(14-10-17)25(2,24)23-15-4-3-8-20(23)12-11-18-6-5-7-19(22)16-18;1-15-6-11-19(14-23-15)26(2,25)24-12-4-3-5-18(24)10-8-16-7-9-17(21)13-20(16)22;1-17-9-13-20(14-10-17)24(2,23)22-16-6-4-8-19(22)12-11-18-7-3-5-15-21-18;/h6-8,10,12-13,15,19H,2-5,9,11,14H2,1H3;6-7,9,11-13,15,18H,2-5,8,10,14H2,1H3;5-7,9-10,13-14,16,20H,2-4,8,11-12,15H2,1H3;6-7,9,11,13-14,18H,2-5,8,10,12H2,1H3;3,5,7,9-10,13-15,19H,2,4,6,8,11-12,16H2,1H3;1H4
InChIKeyAIHYQABJNZZFOY-UHFFFAOYSA-N
XLogP24.82
TPSA127.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms128
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001917.37
LogP ≤ 524.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [2-[2-(3-chloro-4-fluorophenyl)ethyl]piperidin-1-yl]-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;[2-[2-(4-chloro-2-fluorophenyl)ethyl]piperidin-1-yl]-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;[2-[2-(4-chloro-2-fluorophenyl)ethyl]piperidin-1-yl]-methylidene-(6-methyl-3-pyridinyl)-oxo-λ6-sulfane;[2-[2-(3-chlorophenyl)ethyl]piperidin-1-yl]-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;methane;methylidene-(4-methylphenyl)-oxo-[2-(2-pyridin-2-ylethyl)piperidin-1-yl]-λ6-sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(3-chloro-4-fluorophenyl)ethyl]piperidin-1-yl]-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;[2-[2-(4-chloro-2-fluorophenyl)ethyl]piperidin-1-yl]-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;[2-[2-(4-chloro-2-fluorophenyl)ethyl]piperidin-1-yl]-methylidene-(6-methyl-3-pyridinyl)-oxo-λ6-sulfane;[2-[2-(3-chlorophenyl)ethyl]piperidin-1-yl]-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;methane;methylidene-(4-methylphenyl)-oxo-[2-(2-pyridin-2-ylethyl)piperidin-1-yl]-λ6-sulfane?
The IUPAC name of [2-[2-(3-chloro-4-fluorophenyl)ethyl]piperidin-1-yl]-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;[2-[2-(4-chloro-2-fluorophenyl)ethyl]piperidin-1-yl]-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;[2-[2-(4-chloro-2-fluorophenyl)ethyl]piperidin-1-yl]-methylidene-(6-methyl-3-pyridinyl)-oxo-λ6-sulfane;[2-[2-(3-chlorophenyl)ethyl]piperidin-1-yl]-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;methane;methylidene-(4-methylphenyl)-oxo-[2-(2-pyridin-2-ylethyl)piperidin-1-yl]-λ6-sulfane (CID 157124134) is [2-[2-(3-chloro-4-fluorophenyl)ethyl]piperidin-1-yl]-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;[2-[2-(4-chloro-2-fluorophenyl)ethyl]piperidin-1-yl]-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;[2-[2-(4-chloro-2-fluorophenyl)ethyl]piperidin-1-yl]-methylidene-(6-methyl-3-pyridinyl)-oxo-λ6-sulfane;[2-[2-(3-chlorophenyl)ethyl]piperidin-1-yl]-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;methane;methylidene-(4-methylphenyl)-oxo-[2-(2-pyridin-2-ylethyl)piperidin-1-yl]-λ6-sulfane.
What is the SMILES notation for [2-[2-(3-chloro-4-fluorophenyl)ethyl]piperidin-1-yl]-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;[2-[2-(4-chloro-2-fluorophenyl)ethyl]piperidin-1-yl]-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;[2-[2-(4-chloro-2-fluorophenyl)ethyl]piperidin-1-yl]-methylidene-(6-methyl-3-pyridinyl)-oxo-λ6-sulfane;[2-[2-(3-chlorophenyl)ethyl]piperidin-1-yl]-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;methane;methylidene-(4-methylphenyl)-oxo-[2-(2-pyridin-2-ylethyl)piperidin-1-yl]-λ6-sulfane?
The canonical SMILES for [2-[2-(3-chloro-4-fluorophenyl)ethyl]piperidin-1-yl]-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;[2-[2-(4-chloro-2-fluorophenyl)ethyl]piperidin-1-yl]-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;[2-[2-(4-chloro-2-fluorophenyl)ethyl]piperidin-1-yl]-methylidene-(6-methyl-3-pyridinyl)-oxo-λ6-sulfane;[2-[2-(3-chlorophenyl)ethyl]piperidin-1-yl]-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;methane;methylidene-(4-methylphenyl)-oxo-[2-(2-pyridin-2-ylethyl)piperidin-1-yl]-λ6-sulfane is C.C=S(=O)(c1ccc(C)cc1)N1CCCCC1CCc1ccc(Cl)cc1F.C=S(=O)(c1ccc(C)cc1)N1CCCCC1CCc1ccc(F)c(Cl)c1.C=S(=O)(c1ccc(C)cc1)N1CCCCC1CCc1cccc(Cl)c1.C=S(=O)(c1ccc(C)cc1)N1CCCCC1CCc1ccccn1.C=S(=O)(c1ccc(C)nc1)N1CCCCC1CCc1ccc(Cl)cc1F.
What is the InChIKey of [2-[2-(3-chloro-4-fluorophenyl)ethyl]piperidin-1-yl]-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;[2-[2-(4-chloro-2-fluorophenyl)ethyl]piperidin-1-yl]-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;[2-[2-(4-chloro-2-fluorophenyl)ethyl]piperidin-1-yl]-methylidene-(6-methyl-3-pyridinyl)-oxo-λ6-sulfane;[2-[2-(3-chlorophenyl)ethyl]piperidin-1-yl]-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;methane;methylidene-(4-methylphenyl)-oxo-[2-(2-pyridin-2-ylethyl)piperidin-1-yl]-λ6-sulfane?
The InChIKey is AIHYQABJNZZFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H25ClFNOS.C21H26ClNOS.C20H24ClFN2OS.C20H26N2OS.CH4/c1-16-6-12-20(13-7-16)26(2,25)24-14-4-3-5-19(24)11-9-17-8-10-18(22)15-21(17)23;1-16-6-11-19(12-7-16)26(2,25)24-14-4-3-5-18(24)10-8-17-9-13-21(23)20(22)15-17;1-17-9-13-21(14-10-17)25(2,24)23-15-4-3-8-20(23)12-11-18-6-5-7-19(22)16-18;1-15-6-11-19(14-23-15)26(2,25)24-12-4-3-5-18(24)10-8-16-7-9-17(21)13-20(16)22;1-17-9-13-20(14-10-17)24(2,23)22-16-6-4-8-19(22)12-11-18-7-3-5-15-21-18;/h6-8,10,12-13,15,19H,2-5,9,11,14H2,1H3;6-7,9,11-13,15,18H,2-5,8,10,14H2,1H3;5-7,9-10,13-14,16,20H,2-4,8,11-12,15H2,1H3;6-7,9,11,13-14,18H,2-5,8,10,12H2,1H3;3,5,7,9-10,13-15,19H,2,4,6,8,11-12,16H2,1H3;1H4.
What are the key properties of [2-[2-(3-chloro-4-fluorophenyl)ethyl]piperidin-1-yl]-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;[2-[2-(4-chloro-2-fluorophenyl)ethyl]piperidin-1-yl]-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;[2-[2-(4-chloro-2-fluorophenyl)ethyl]piperidin-1-yl]-methylidene-(6-methyl-3-pyridinyl)-oxo-λ6-sulfane;[2-[2-(3-chlorophenyl)ethyl]piperidin-1-yl]-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;methane;methylidene-(4-methylphenyl)-oxo-[2-(2-pyridin-2-ylethyl)piperidin-1-yl]-λ6-sulfane?
[2-[2-(3-chloro-4-fluorophenyl)ethyl]piperidin-1-yl]-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;[2-[2-(4-chloro-2-fluorophenyl)ethyl]piperidin-1-yl]-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;[2-[2-(4-chloro-2-fluorophenyl)ethyl]piperidin-1-yl]-methylidene-(6-methyl-3-pyridinyl)-oxo-λ6-sulfane;[2-[2-(3-chlorophenyl)ethyl]piperidin-1-yl]-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;methane;methylidene-(4-methylphenyl)-oxo-[2-(2-pyridin-2-ylethyl)piperidin-1-yl]-λ6-sulfane has a molecular weight of 1917.37 g/mol, XLogP of 24.82, 25 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3-chloro-4-fluorophenyl)ethyl]piperidin-1-yl]-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;[2-[2-(4-chloro-2-fluorophenyl)ethyl]piperidin-1-yl]-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;[2-[2-(4-chloro-2-fluorophenyl)ethyl]piperidin-1-yl]-methylidene-(6-methyl-3-pyridinyl)-oxo-λ6-sulfane;[2-[2-(3-chlorophenyl)ethyl]piperidin-1-yl]-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;methane;methylidene-(4-methylphenyl)-oxo-[2-(2-pyridin-2-ylethyl)piperidin-1-yl]-λ6-sulfane is sourced from PubChem (CID 157124134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).