1-[[2-[2-(3,5-dimethylphenyl)ethyl]-4-methyl-1,3-dithiolan-2-yl]methyl]imidazole

C18H24N2S2 — CID 20518529

IUPAC1-[[2-[2-(3,5-dimethylphenyl)ethyl]-4-methyl-1,3-dithiolan-2-yl]methyl]imidazole
SMILESCc1cc(C)cc(CCC2(Cn3ccnc3)SCC(C)S2)c1
InChIInChI=1S/C18H24N2S2/c1-14-8-15(2)10-17(9-14)4-5-18(21-11-16(3)22-18)12-20-7-6-19-13-20/h6-10,13,16H,4-5,11-12H2,1-3H3
InChIKeyAKAFSGJAACIWPR-UHFFFAOYSA-N
MW332.54 g/mol
LogP4.70
Rot. Bonds5

About 1-[[2-[2-(3,5-dimethylphenyl)ethyl]-4-methyl-1,3-dithiolan-2-yl]methyl]imidazole

1-[[2-[2-(3,5-dimethylphenyl)ethyl]-4-methyl-1,3-dithiolan-2-yl]methyl]imidazole (PubChem CID 20518529) has the molecular formula C18H24N2S2 and a molecular weight of 332.54 g/mol. Its IUPAC name is 1-[[2-[2-(3,5-dimethylphenyl)ethyl]-4-methyl-1,3-dithiolan-2-yl]methyl]imidazole.

Molecular Properties

Compound Name1-[[2-[2-(3,5-dimethylphenyl)ethyl]-4-methyl-1,3-dithiolan-2-yl]methyl]imidazole
PubChem CID20518529
Molecular FormulaC18H24N2S2
Molecular Weight332.54 g/mol
Exact Mass332.14
IUPAC Name1-[[2-[2-(3,5-dimethylphenyl)ethyl]-4-methyl-1,3-dithiolan-2-yl]methyl]imidazole
SMILESCc1cc(C)cc(CCC2(Cn3ccnc3)SCC(C)S2)c1
InChIInChI=1S/C18H24N2S2/c1-14-8-15(2)10-17(9-14)4-5-18(21-11-16(3)22-18)12-20-7-6-19-13-20/h6-10,13,16H,4-5,11-12H2,1-3H3
InChIKeyAKAFSGJAACIWPR-UHFFFAOYSA-N
XLogP4.70
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.54
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-[[4-methyl-2-(2-phenylethyl)-1,3-dithian-2-yl]methyl]imidazole
CID 20518457
1-[[4-ethyl-2-[(2,4,6-trimethylphenyl)methyl]-1,3-dithiolan-2-yl]methyl]imidazole
CID 20518507
1-[[4-ethyl-2-[2-(4-methoxyphenyl)ethyl]-1,3-dithiolan-2-yl]methyl]imidazole
CID 20518504
1-[2-[2-[(2,4-dimethylphenyl)methyl]-5-methyl-1,3-dithian-2-yl]ethyl]imidazole
CID 20518725
1-[[2-[3-(4-ethylphenyl)propyl]-4-methyl-1,3-dithian-2-yl]methyl]imidazole
CID 20518499
1-[2-[2-[(4-bromophenyl)methyl]-4-methyl-1,3-dithiolan-2-yl]ethyl]imidazole
CID 20518486
1-[[2-[3-(4-chlorophenyl)propyl]-4-methyl-1,3-dithian-2-yl]methyl]imidazole
CID 20518787
1-[[2-[3-(4-chlorophenyl)propyl]-4-ethyl-1,3-dithiolan-2-yl]methyl]imidazole
CID 20518474
1-[[4-butyl-2-[2-(3,5-dimethylphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20547686
1-[[4-ethyl-2-[2-(4-methoxyphenyl)ethyl]-1,3-dithian-2-yl]methyl]imidazole
CID 20518480

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[2-(3,5-dimethylphenyl)ethyl]-4-methyl-1,3-dithiolan-2-yl]methyl]imidazole?
The IUPAC name of 1-[[2-[2-(3,5-dimethylphenyl)ethyl]-4-methyl-1,3-dithiolan-2-yl]methyl]imidazole (CID 20518529) is 1-[[2-[2-(3,5-dimethylphenyl)ethyl]-4-methyl-1,3-dithiolan-2-yl]methyl]imidazole.
What is the SMILES notation for 1-[[2-[2-(3,5-dimethylphenyl)ethyl]-4-methyl-1,3-dithiolan-2-yl]methyl]imidazole?
The canonical SMILES for 1-[[2-[2-(3,5-dimethylphenyl)ethyl]-4-methyl-1,3-dithiolan-2-yl]methyl]imidazole is Cc1cc(C)cc(CCC2(Cn3ccnc3)SCC(C)S2)c1.
What is the InChIKey of 1-[[2-[2-(3,5-dimethylphenyl)ethyl]-4-methyl-1,3-dithiolan-2-yl]methyl]imidazole?
The InChIKey is AKAFSGJAACIWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2S2/c1-14-8-15(2)10-17(9-14)4-5-18(21-11-16(3)22-18)12-20-7-6-19-13-20/h6-10,13,16H,4-5,11-12H2,1-3H3.
What are the key properties of 1-[[2-[2-(3,5-dimethylphenyl)ethyl]-4-methyl-1,3-dithiolan-2-yl]methyl]imidazole?
1-[[2-[2-(3,5-dimethylphenyl)ethyl]-4-methyl-1,3-dithiolan-2-yl]methyl]imidazole has a molecular weight of 332.54 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[2-(3,5-dimethylphenyl)ethyl]-4-methyl-1,3-dithiolan-2-yl]methyl]imidazole is sourced from PubChem (CID 20518529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).