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

C18H23ClN2S2 — CID 20518474

IUPAC1-[[2-[3-(4-chlorophenyl)propyl]-4-ethyl-1,3-dithiolan-2-yl]methyl]imidazole
SMILESCCC1CSC(CCCc2ccc(Cl)cc2)(Cn2ccnc2)S1
InChIInChI=1S/C18H23ClN2S2/c1-2-17-12-22-18(23-17,13-21-11-10-20-14-21)9-3-4-15-5-7-16(19)8-6-15/h5-8,10-11,14,17H,2-4,9,12-13H2,1H3
InChIKeyOVRKCTHEQBAFSD-UHFFFAOYSA-N
MW366.98 g/mol
LogP5.51
Rot. Bonds7

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

1-[[2-[3-(4-chlorophenyl)propyl]-4-ethyl-1,3-dithiolan-2-yl]methyl]imidazole (PubChem CID 20518474) has the molecular formula C18H23ClN2S2 and a molecular weight of 366.98 g/mol. Its IUPAC name is 1-[[2-[3-(4-chlorophenyl)propyl]-4-ethyl-1,3-dithiolan-2-yl]methyl]imidazole.

Molecular Properties

Compound Name1-[[2-[3-(4-chlorophenyl)propyl]-4-ethyl-1,3-dithiolan-2-yl]methyl]imidazole
PubChem CID20518474
Molecular FormulaC18H23ClN2S2
Molecular Weight366.98 g/mol
Exact Mass366.10
IUPAC Name1-[[2-[3-(4-chlorophenyl)propyl]-4-ethyl-1,3-dithiolan-2-yl]methyl]imidazole
SMILESCCC1CSC(CCCc2ccc(Cl)cc2)(Cn2ccnc2)S1
InChIInChI=1S/C18H23ClN2S2/c1-2-17-12-22-18(23-17,13-21-11-10-20-14-21)9-3-4-15-5-7-16(19)8-6-15/h5-8,10-11,14,17H,2-4,9,12-13H2,1H3
InChIKeyOVRKCTHEQBAFSD-UHFFFAOYSA-N
XLogP5.51
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.98
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[2-[3-(4-chlorophenyl)propyl]-4-methyl-1,3-dithian-2-yl]methyl]imidazole
CID 20518787
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-[[4-ethyl-2-[2-(4-methoxyphenyl)ethyl]-1,3-dithian-2-yl]methyl]imidazole
CID 20518480
1-[[2-[2-(4-chlorophenyl)ethyl]-1,3-dithian-2-yl]methyl]imidazole
CID 13084411
1-[[4-ethyl-2-[(2,4,6-trimethylphenyl)methyl]-1,3-dithiolan-2-yl]methyl]imidazole
CID 20518507
1-[[2-[3-(4-methoxyphenyl)propyl]-1,3-dithiolan-2-yl]methyl]imidazole
CID 20518795
1-[[2-(3-phenylpropyl)-1,3-dithiolan-2-yl]methyl]imidazole
CID 20518699
1-[[2-[2-(4-methoxyphenyl)ethyl]-4-methyl-1,3-dithiolan-2-yl]methyl]imidazole
CID 20518961
1-[[5-methyl-2-(2-phenylethyl)-1,3-dithian-2-yl]methyl]imidazole
CID 20518796
1-[[2-(3-phenylpropyl)-1,3-dithian-2-yl]methyl]imidazole
CID 20518793
1-[[4-methyl-2-(2-phenylethyl)-1,3-dithian-2-yl]methyl]imidazole
CID 20518457

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[3-(4-chlorophenyl)propyl]-4-ethyl-1,3-dithiolan-2-yl]methyl]imidazole?
The IUPAC name of 1-[[2-[3-(4-chlorophenyl)propyl]-4-ethyl-1,3-dithiolan-2-yl]methyl]imidazole (CID 20518474) is 1-[[2-[3-(4-chlorophenyl)propyl]-4-ethyl-1,3-dithiolan-2-yl]methyl]imidazole.
What is the SMILES notation for 1-[[2-[3-(4-chlorophenyl)propyl]-4-ethyl-1,3-dithiolan-2-yl]methyl]imidazole?
The canonical SMILES for 1-[[2-[3-(4-chlorophenyl)propyl]-4-ethyl-1,3-dithiolan-2-yl]methyl]imidazole is CCC1CSC(CCCc2ccc(Cl)cc2)(Cn2ccnc2)S1.
What is the InChIKey of 1-[[2-[3-(4-chlorophenyl)propyl]-4-ethyl-1,3-dithiolan-2-yl]methyl]imidazole?
The InChIKey is OVRKCTHEQBAFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2S2/c1-2-17-12-22-18(23-17,13-21-11-10-20-14-21)9-3-4-15-5-7-16(19)8-6-15/h5-8,10-11,14,17H,2-4,9,12-13H2,1H3.
What are the key properties of 1-[[2-[3-(4-chlorophenyl)propyl]-4-ethyl-1,3-dithiolan-2-yl]methyl]imidazole?
1-[[2-[3-(4-chlorophenyl)propyl]-4-ethyl-1,3-dithiolan-2-yl]methyl]imidazole has a molecular weight of 366.98 g/mol, XLogP of 5.51, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[3-(4-chlorophenyl)propyl]-4-ethyl-1,3-dithiolan-2-yl]methyl]imidazole is sourced from PubChem (CID 20518474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).