1-[2-[4-methyl-2-(2,4,6-trichlorophenyl)-1,3-dithiolan-2-yl]ethyl]imidazole

C15H15Cl3N2S2 — CID 20518732

IUPAC1-[2-[4-methyl-2-(2,4,6-trichlorophenyl)-1,3-dithiolan-2-yl]ethyl]imidazole
SMILESCC1CSC(CCn2ccnc2)(c2c(Cl)cc(Cl)cc2Cl)S1
InChIInChI=1S/C15H15Cl3N2S2/c1-10-8-21-15(22-10,2-4-20-5-3-19-9-20)14-12(17)6-11(16)7-13(14)18/h3,5-7,9-10H,2,4,8H2,1H3
InChIKeyWTIVHZPCNJMBOY-UHFFFAOYSA-N
MW393.79 g/mol
LogP5.95
Rot. Bonds4

About 1-[2-[4-methyl-2-(2,4,6-trichlorophenyl)-1,3-dithiolan-2-yl]ethyl]imidazole

1-[2-[4-methyl-2-(2,4,6-trichlorophenyl)-1,3-dithiolan-2-yl]ethyl]imidazole (PubChem CID 20518732) has the molecular formula C15H15Cl3N2S2 and a molecular weight of 393.79 g/mol. Its IUPAC name is 1-[2-[4-methyl-2-(2,4,6-trichlorophenyl)-1,3-dithiolan-2-yl]ethyl]imidazole.

Molecular Properties

Compound Name1-[2-[4-methyl-2-(2,4,6-trichlorophenyl)-1,3-dithiolan-2-yl]ethyl]imidazole
PubChem CID20518732
Molecular FormulaC15H15Cl3N2S2
Molecular Weight393.79 g/mol
Exact Mass391.97
IUPAC Name1-[2-[4-methyl-2-(2,4,6-trichlorophenyl)-1,3-dithiolan-2-yl]ethyl]imidazole
SMILESCC1CSC(CCn2ccnc2)(c2c(Cl)cc(Cl)cc2Cl)S1
InChIInChI=1S/C15H15Cl3N2S2/c1-10-8-21-15(22-10,2-4-20-5-3-19-9-20)14-12(17)6-11(16)7-13(14)18/h3,5-7,9-10H,2,4,8H2,1H3
InChIKeyWTIVHZPCNJMBOY-UHFFFAOYSA-N
XLogP5.95
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.79
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[2-(2,4-dichlorophenyl)-5-ethyl-1,3-dithian-2-yl]ethyl]imidazole
CID 20518434
1-[2-[4-ethyl-2-[(2,4,6-trichlorophenyl)methyl]-1,3-dithian-2-yl]ethyl]imidazole
CID 20518578
1-[2-[2-[(2,4-dichlorophenyl)methyl]-4-methyl-1,3-dithian-2-yl]ethyl]imidazole
CID 20518671
1-[2-[2-[(4-bromophenyl)methyl]-4-methyl-1,3-dithiolan-2-yl]ethyl]imidazole
CID 20518486
1-[3-[4-butyl-2-[(2,4,6-trichlorophenyl)methyl]-1,3-dithiolan-2-yl]propyl]imidazole
CID 20518543
1-[2-[2-[(4-chlorophenyl)methyl]-1,3-dithiolan-2-yl]ethyl]imidazole
CID 20518875
1-[[2-[2-(3,5-dimethylphenyl)ethyl]-4-methyl-1,3-dithiolan-2-yl]methyl]imidazole
CID 20518529
1-[2-[2-[(2,4-dimethylphenyl)methyl]-5-methyl-1,3-dithian-2-yl]ethyl]imidazole
CID 20518725
1-[2-(2-propyl-1,3-dithiolan-2-yl)ethyl]imidazole
CID 13365927
1-[[2-[3-(4-chlorophenyl)propyl]-4-methyl-1,3-dithian-2-yl]methyl]imidazole
CID 20518787
1-[[2-[2-(4-methoxyphenyl)ethyl]-4-methyl-1,3-dithiolan-2-yl]methyl]imidazole
CID 20518961
1-[[5-chloro-1-[(2,4-dichlorophenyl)methyl]-3H-2-benzothiophen-1-yl]methyl]imidazole
CID 19843308

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-methyl-2-(2,4,6-trichlorophenyl)-1,3-dithiolan-2-yl]ethyl]imidazole?
The IUPAC name of 1-[2-[4-methyl-2-(2,4,6-trichlorophenyl)-1,3-dithiolan-2-yl]ethyl]imidazole (CID 20518732) is 1-[2-[4-methyl-2-(2,4,6-trichlorophenyl)-1,3-dithiolan-2-yl]ethyl]imidazole.
What is the SMILES notation for 1-[2-[4-methyl-2-(2,4,6-trichlorophenyl)-1,3-dithiolan-2-yl]ethyl]imidazole?
The canonical SMILES for 1-[2-[4-methyl-2-(2,4,6-trichlorophenyl)-1,3-dithiolan-2-yl]ethyl]imidazole is CC1CSC(CCn2ccnc2)(c2c(Cl)cc(Cl)cc2Cl)S1.
What is the InChIKey of 1-[2-[4-methyl-2-(2,4,6-trichlorophenyl)-1,3-dithiolan-2-yl]ethyl]imidazole?
The InChIKey is WTIVHZPCNJMBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl3N2S2/c1-10-8-21-15(22-10,2-4-20-5-3-19-9-20)14-12(17)6-11(16)7-13(14)18/h3,5-7,9-10H,2,4,8H2,1H3.
What are the key properties of 1-[2-[4-methyl-2-(2,4,6-trichlorophenyl)-1,3-dithiolan-2-yl]ethyl]imidazole?
1-[2-[4-methyl-2-(2,4,6-trichlorophenyl)-1,3-dithiolan-2-yl]ethyl]imidazole has a molecular weight of 393.79 g/mol, XLogP of 5.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-methyl-2-(2,4,6-trichlorophenyl)-1,3-dithiolan-2-yl]ethyl]imidazole is sourced from PubChem (CID 20518732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).