1-[[2-[3-(4-methoxyphenyl)propyl]-1,3-dithiolan-2-yl]methyl]imidazole

C17H22N2OS2 — CID 20518795

IUPAC1-[[2-[3-(4-methoxyphenyl)propyl]-1,3-dithiolan-2-yl]methyl]imidazole
SMILESCOc1ccc(CCCC2(Cn3ccnc3)SCCS2)cc1
InChIInChI=1S/C17H22N2OS2/c1-20-16-6-4-15(5-7-16)3-2-8-17(21-11-12-22-17)13-19-10-9-18-14-19/h4-7,9-10,14H,2-3,8,11-13H2,1H3
InChIKeyKXOCECRKNHFZAD-UHFFFAOYSA-N
MW334.51 g/mol
LogP4.09
Rot. Bonds7

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

1-[[2-[3-(4-methoxyphenyl)propyl]-1,3-dithiolan-2-yl]methyl]imidazole (PubChem CID 20518795) has the molecular formula C17H22N2OS2 and a molecular weight of 334.51 g/mol. Its IUPAC name is 1-[[2-[3-(4-methoxyphenyl)propyl]-1,3-dithiolan-2-yl]methyl]imidazole.

Molecular Properties

Compound Name1-[[2-[3-(4-methoxyphenyl)propyl]-1,3-dithiolan-2-yl]methyl]imidazole
PubChem CID20518795
Molecular FormulaC17H22N2OS2
Molecular Weight334.51 g/mol
Exact Mass334.12
IUPAC Name1-[[2-[3-(4-methoxyphenyl)propyl]-1,3-dithiolan-2-yl]methyl]imidazole
SMILESCOc1ccc(CCCC2(Cn3ccnc3)SCCS2)cc1
InChIInChI=1S/C17H22N2OS2/c1-20-16-6-4-15(5-7-16)3-2-8-17(21-11-12-22-17)13-19-10-9-18-14-19/h4-7,9-10,14H,2-3,8,11-13H2,1H3
InChIKeyKXOCECRKNHFZAD-UHFFFAOYSA-N
XLogP4.09
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.51
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[2-(3-phenylpropyl)-1,3-dithiolan-2-yl]methyl]imidazole
CID 20518699
1-[[2-[2-(4-ethoxyphenyl)ethyl]-1,3-dithiolan-2-yl]methyl]imidazole
CID 20518645
1-[[4-ethyl-2-[2-(4-methoxyphenyl)ethyl]-1,3-dithian-2-yl]methyl]imidazole
CID 20518480
1-[[2-(3-phenylpropyl)-1,3-dithian-2-yl]methyl]imidazole
CID 20518793
1-[[2-[2-(4-methoxyphenyl)ethyl]-4-methyl-1,3-dithiolan-2-yl]methyl]imidazole
CID 20518961
1-[[4-ethyl-2-[2-(4-methoxyphenyl)ethyl]-1,3-dithiolan-2-yl]methyl]imidazole
CID 20518504
1-[[2-[3-(4-ethylphenyl)propyl]-4-methyl-1,3-dithian-2-yl]methyl]imidazole
CID 20518499
1-[[2-[3-(4-chlorophenyl)propyl]-4-methyl-1,3-dithian-2-yl]methyl]imidazole
CID 20518787
1-[(2-octyl-1,3-dithiolan-2-yl)methyl]imidazole
CID 13365931
1-[[2-[2-(4-chlorophenyl)ethyl]-1,3-dithian-2-yl]methyl]imidazole
CID 13084411
1-[[2-[3-(4-chlorophenyl)propyl]-4-ethyl-1,3-dithiolan-2-yl]methyl]imidazole
CID 20518474
1-[[2-[2-(4-methoxyphenyl)ethyl]-5,5-di(propan-2-yl)-1,3-dioxan-2-yl]methyl]imidazole
CID 20547920

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[3-(4-methoxyphenyl)propyl]-1,3-dithiolan-2-yl]methyl]imidazole?
The IUPAC name of 1-[[2-[3-(4-methoxyphenyl)propyl]-1,3-dithiolan-2-yl]methyl]imidazole (CID 20518795) is 1-[[2-[3-(4-methoxyphenyl)propyl]-1,3-dithiolan-2-yl]methyl]imidazole.
What is the SMILES notation for 1-[[2-[3-(4-methoxyphenyl)propyl]-1,3-dithiolan-2-yl]methyl]imidazole?
The canonical SMILES for 1-[[2-[3-(4-methoxyphenyl)propyl]-1,3-dithiolan-2-yl]methyl]imidazole is COc1ccc(CCCC2(Cn3ccnc3)SCCS2)cc1.
What is the InChIKey of 1-[[2-[3-(4-methoxyphenyl)propyl]-1,3-dithiolan-2-yl]methyl]imidazole?
The InChIKey is KXOCECRKNHFZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2OS2/c1-20-16-6-4-15(5-7-16)3-2-8-17(21-11-12-22-17)13-19-10-9-18-14-19/h4-7,9-10,14H,2-3,8,11-13H2,1H3.
What are the key properties of 1-[[2-[3-(4-methoxyphenyl)propyl]-1,3-dithiolan-2-yl]methyl]imidazole?
1-[[2-[3-(4-methoxyphenyl)propyl]-1,3-dithiolan-2-yl]methyl]imidazole has a molecular weight of 334.51 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[3-(4-methoxyphenyl)propyl]-1,3-dithiolan-2-yl]methyl]imidazole is sourced from PubChem (CID 20518795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).