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

C15H17ClN2S2 — CID 11609518

IUPAC1-[[2-[2-(4-chlorophenyl)ethyl]-1,3-dithiolan-2-yl]methyl]imidazole
SMILESClc1ccc(CCC2(Cn3ccnc3)SCCS2)cc1
InChIInChI=1S/C15H17ClN2S2/c16-14-3-1-13(2-4-14)5-6-15(19-9-10-20-15)11-18-8-7-17-12-18/h1-4,7-8,12H,5-6,9-11H2
InChIKeyCGLDWIMEJUDTQK-UHFFFAOYSA-N
MW324.90 g/mol
LogP4.35
Rot. Bonds5

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

1-[[2-[2-(4-chlorophenyl)ethyl]-1,3-dithiolan-2-yl]methyl]imidazole (PubChem CID 11609518) has the molecular formula C15H17ClN2S2 and a molecular weight of 324.90 g/mol. Its IUPAC name is 1-[[2-[2-(4-chlorophenyl)ethyl]-1,3-dithiolan-2-yl]methyl]imidazole.

Molecular Properties

Compound Name1-[[2-[2-(4-chlorophenyl)ethyl]-1,3-dithiolan-2-yl]methyl]imidazole
PubChem CID11609518
Molecular FormulaC15H17ClN2S2
Molecular Weight324.90 g/mol
Exact Mass324.05
IUPAC Name1-[[2-[2-(4-chlorophenyl)ethyl]-1,3-dithiolan-2-yl]methyl]imidazole
SMILESClc1ccc(CCC2(Cn3ccnc3)SCCS2)cc1
InChIInChI=1S/C15H17ClN2S2/c16-14-3-1-13(2-4-14)5-6-15(19-9-10-20-15)11-18-8-7-17-12-18/h1-4,7-8,12H,5-6,9-11H2
InChIKeyCGLDWIMEJUDTQK-UHFFFAOYSA-N
XLogP4.35
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.90
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[2-(4-chlorophenyl)ethyl]-1,3-dithiolan-2-yl]methyl]imidazole?
The IUPAC name of 1-[[2-[2-(4-chlorophenyl)ethyl]-1,3-dithiolan-2-yl]methyl]imidazole (CID 11609518) is 1-[[2-[2-(4-chlorophenyl)ethyl]-1,3-dithiolan-2-yl]methyl]imidazole.
What is the SMILES notation for 1-[[2-[2-(4-chlorophenyl)ethyl]-1,3-dithiolan-2-yl]methyl]imidazole?
The canonical SMILES for 1-[[2-[2-(4-chlorophenyl)ethyl]-1,3-dithiolan-2-yl]methyl]imidazole is Clc1ccc(CCC2(Cn3ccnc3)SCCS2)cc1.
What is the InChIKey of 1-[[2-[2-(4-chlorophenyl)ethyl]-1,3-dithiolan-2-yl]methyl]imidazole?
The InChIKey is CGLDWIMEJUDTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2S2/c16-14-3-1-13(2-4-14)5-6-15(19-9-10-20-15)11-18-8-7-17-12-18/h1-4,7-8,12H,5-6,9-11H2.
What are the key properties of 1-[[2-[2-(4-chlorophenyl)ethyl]-1,3-dithiolan-2-yl]methyl]imidazole?
1-[[2-[2-(4-chlorophenyl)ethyl]-1,3-dithiolan-2-yl]methyl]imidazole has a molecular weight of 324.90 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[2-(4-chlorophenyl)ethyl]-1,3-dithiolan-2-yl]methyl]imidazole is sourced from PubChem (CID 11609518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).