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

C18H21Cl3N2S2 — CID 20518578

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

1-[2-[4-ethyl-2-[(2,4,6-trichlorophenyl)methyl]-1,3-dithian-2-yl]ethyl]imidazole (PubChem CID 20518578) has the molecular formula C18H21Cl3N2S2 and a molecular weight of 435.87 g/mol. Its IUPAC name is 1-[2-[4-ethyl-2-[(2,4,6-trichlorophenyl)methyl]-1,3-dithian-2-yl]ethyl]imidazole.

Molecular Properties

• Compound Name: 1-[2-[4-ethyl-2-[(2,4,6-trichlorophenyl)methyl]-1,3-dithian-2-yl]ethyl]imidazole
• PubChem CID: 20518578
• Molecular Formula: C18H21Cl3N2S2
• Molecular Weight: 435.87 g/mol
• Exact Mass: 434.02
• IUPAC Name: 1-[2-[4-ethyl-2-[(2,4,6-trichlorophenyl)methyl]-1,3-dithian-2-yl]ethyl]imidazole
• SMILES: CCC1CCSC(CCn2ccnc2)(Cc2c(Cl)cc(Cl)cc2Cl)S1
• InChI: InChI=1S/C18H21Cl3N2S2/c1-2-14-3-8-24-18(25-14,4-6-23-7-5-22-12-23)11-15-16(20)9-13(19)10-17(15)21/h5,7,9-10,12,14H,2-4,6,8,11H2,1H3
• InChIKey: JZJDCGNWDCKYEP-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 17.82 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.87
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[2-[4-ethyl-2-[(2,4,6-trichlorophenyl)methyl]-1,3-dithian-2-yl]ethyl]imidazole (CID 20518578) is 1-[2-[4-ethyl-2-[(2,4,6-trichlorophenyl)methyl]-1,3-dithian-2-yl]ethyl]imidazole.

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

The canonical SMILES for 1-[2-[4-ethyl-2-[(2,4,6-trichlorophenyl)methyl]-1,3-dithian-2-yl]ethyl]imidazole is CCC1CCSC(CCn2ccnc2)(Cc2c(Cl)cc(Cl)cc2Cl)S1.

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

The InChIKey is JZJDCGNWDCKYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl3N2S2/c1-2-14-3-8-24-18(25-14,4-6-23-7-5-22-12-23)11-15-16(20)9-13(19)10-17(15)21/h5,7,9-10,12,14H,2-4,6,8,11H2,1H3.

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

1-[2-[4-ethyl-2-[(2,4,6-trichlorophenyl)methyl]-1,3-dithian-2-yl]ethyl]imidazole has a molecular weight of 435.87 g/mol, XLogP of 6.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-ethyl-2-[(2,4,6-trichlorophenyl)methyl]-1,3-dithian-2-yl]ethyl]imidazole is sourced from PubChem (CID 20518578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).