1-[[4-ethyl-2-[(2,4,6-trimethylphenyl)methyl]-1,3-dithiolan-2-yl]methyl]imidazole

C19H26N2S2 — CID 20518507

IUPAC1-[[4-ethyl-2-[(2,4,6-trimethylphenyl)methyl]-1,3-dithiolan-2-yl]methyl]imidazole
SMILESCCC1CSC(Cc2c(C)cc(C)cc2C)(Cn2ccnc2)S1
InChIInChI=1S/C19H26N2S2/c1-5-17-11-22-19(23-17,12-21-7-6-20-13-21)10-18-15(3)8-14(2)9-16(18)4/h6-9,13,17H,5,10-12H2,1-4H3
InChIKeyYUJSJGGTESPTBP-UHFFFAOYSA-N
MW346.57 g/mol
LogP5.01
Rot. Bonds5

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

1-[[4-ethyl-2-[(2,4,6-trimethylphenyl)methyl]-1,3-dithiolan-2-yl]methyl]imidazole (PubChem CID 20518507) has the molecular formula C19H26N2S2 and a molecular weight of 346.57 g/mol. Its IUPAC name is 1-[[4-ethyl-2-[(2,4,6-trimethylphenyl)methyl]-1,3-dithiolan-2-yl]methyl]imidazole.

Molecular Properties

Compound Name1-[[4-ethyl-2-[(2,4,6-trimethylphenyl)methyl]-1,3-dithiolan-2-yl]methyl]imidazole
PubChem CID20518507
Molecular FormulaC19H26N2S2
Molecular Weight346.57 g/mol
Exact Mass346.15
IUPAC Name1-[[4-ethyl-2-[(2,4,6-trimethylphenyl)methyl]-1,3-dithiolan-2-yl]methyl]imidazole
SMILESCCC1CSC(Cc2c(C)cc(C)cc2C)(Cn2ccnc2)S1
InChIInChI=1S/C19H26N2S2/c1-5-17-11-22-19(23-17,12-21-7-6-20-13-21)10-18-15(3)8-14(2)9-16(18)4/h6-9,13,17H,5,10-12H2,1-4H3
InChIKeyYUJSJGGTESPTBP-UHFFFAOYSA-N
XLogP5.01
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.57
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-ethyl-2-[(2,4,6-trimethylphenyl)methyl]-1,3-dithiolan-2-yl]methyl]imidazole?
The IUPAC name of 1-[[4-ethyl-2-[(2,4,6-trimethylphenyl)methyl]-1,3-dithiolan-2-yl]methyl]imidazole (CID 20518507) is 1-[[4-ethyl-2-[(2,4,6-trimethylphenyl)methyl]-1,3-dithiolan-2-yl]methyl]imidazole.
What is the SMILES notation for 1-[[4-ethyl-2-[(2,4,6-trimethylphenyl)methyl]-1,3-dithiolan-2-yl]methyl]imidazole?
The canonical SMILES for 1-[[4-ethyl-2-[(2,4,6-trimethylphenyl)methyl]-1,3-dithiolan-2-yl]methyl]imidazole is CCC1CSC(Cc2c(C)cc(C)cc2C)(Cn2ccnc2)S1.
What is the InChIKey of 1-[[4-ethyl-2-[(2,4,6-trimethylphenyl)methyl]-1,3-dithiolan-2-yl]methyl]imidazole?
The InChIKey is YUJSJGGTESPTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2S2/c1-5-17-11-22-19(23-17,12-21-7-6-20-13-21)10-18-15(3)8-14(2)9-16(18)4/h6-9,13,17H,5,10-12H2,1-4H3.
What are the key properties of 1-[[4-ethyl-2-[(2,4,6-trimethylphenyl)methyl]-1,3-dithiolan-2-yl]methyl]imidazole?
1-[[4-ethyl-2-[(2,4,6-trimethylphenyl)methyl]-1,3-dithiolan-2-yl]methyl]imidazole has a molecular weight of 346.57 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-ethyl-2-[(2,4,6-trimethylphenyl)methyl]-1,3-dithiolan-2-yl]methyl]imidazole is sourced from PubChem (CID 20518507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).