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

C20H25Cl3N2S2 — CID 20518543

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

1-[3-[4-butyl-2-[(2,4,6-trichlorophenyl)methyl]-1,3-dithiolan-2-yl]propyl]imidazole (PubChem CID 20518543) has the molecular formula C20H25Cl3N2S2 and a molecular weight of 463.93 g/mol. Its IUPAC name is 1-[3-[4-butyl-2-[(2,4,6-trichlorophenyl)methyl]-1,3-dithiolan-2-yl]propyl]imidazole.

Molecular Properties

• Compound Name: 1-[3-[4-butyl-2-[(2,4,6-trichlorophenyl)methyl]-1,3-dithiolan-2-yl]propyl]imidazole
• PubChem CID: 20518543
• Molecular Formula: C20H25Cl3N2S2
• Molecular Weight: 463.93 g/mol
• Exact Mass: 462.05
• IUPAC Name: 1-[3-[4-butyl-2-[(2,4,6-trichlorophenyl)methyl]-1,3-dithiolan-2-yl]propyl]imidazole
• SMILES: CCCCC1CSC(CCCn2ccnc2)(Cc2c(Cl)cc(Cl)cc2Cl)S1
• InChI: InChI=1S/C20H25Cl3N2S2/c1-2-3-5-16-13-26-20(27-16,6-4-8-25-9-7-24-14-25)12-17-18(22)10-15(21)11-19(17)23/h7,9-11,14,16H,2-6,8,12-13H2,1H3
• InChIKey: YPTIGVHGXCVOND-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 17.82 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.93
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-butyl-2-[(2,4,6-trichlorophenyl)methyl]-1,3-dithiolan-2-yl]propyl]imidazole?

The IUPAC name of 1-[3-[4-butyl-2-[(2,4,6-trichlorophenyl)methyl]-1,3-dithiolan-2-yl]propyl]imidazole (CID 20518543) is 1-[3-[4-butyl-2-[(2,4,6-trichlorophenyl)methyl]-1,3-dithiolan-2-yl]propyl]imidazole.

What is the SMILES notation for 1-[3-[4-butyl-2-[(2,4,6-trichlorophenyl)methyl]-1,3-dithiolan-2-yl]propyl]imidazole?

The canonical SMILES for 1-[3-[4-butyl-2-[(2,4,6-trichlorophenyl)methyl]-1,3-dithiolan-2-yl]propyl]imidazole is CCCCC1CSC(CCCn2ccnc2)(Cc2c(Cl)cc(Cl)cc2Cl)S1.

What is the InChIKey of 1-[3-[4-butyl-2-[(2,4,6-trichlorophenyl)methyl]-1,3-dithiolan-2-yl]propyl]imidazole?

The InChIKey is YPTIGVHGXCVOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Cl3N2S2/c1-2-3-5-16-13-26-20(27-16,6-4-8-25-9-7-24-14-25)12-17-18(22)10-15(21)11-19(17)23/h7,9-11,14,16H,2-6,8,12-13H2,1H3.

What are the key properties of 1-[3-[4-butyl-2-[(2,4,6-trichlorophenyl)methyl]-1,3-dithiolan-2-yl]propyl]imidazole?

1-[3-[4-butyl-2-[(2,4,6-trichlorophenyl)methyl]-1,3-dithiolan-2-yl]propyl]imidazole has a molecular weight of 463.93 g/mol, XLogP of 7.60, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-butyl-2-[(2,4,6-trichlorophenyl)methyl]-1,3-dithiolan-2-yl]propyl]imidazole is sourced from PubChem (CID 20518543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).