1-[(2-octyl-1,3-dithiolan-2-yl)methyl]imidazole

C15H26N2S2 — CID 13365931

IUPAC1-[(2-octyl-1,3-dithiolan-2-yl)methyl]imidazole
SMILESCCCCCCCCC1(Cn2ccnc2)SCCS1
InChIInChI=1S/C15H26N2S2/c1-2-3-4-5-6-7-8-15(18-11-12-19-15)13-17-10-9-16-14-17/h9-10,14H,2-8,11-13H2,1H3
InChIKeyQYFSAFUILURMQB-UHFFFAOYSA-N
MW298.52 g/mol
LogP4.81
Rot. Bonds9

About 1-[(2-octyl-1,3-dithiolan-2-yl)methyl]imidazole

1-[(2-octyl-1,3-dithiolan-2-yl)methyl]imidazole (PubChem CID 13365931) has the molecular formula C15H26N2S2 and a molecular weight of 298.52 g/mol. Its IUPAC name is 1-[(2-octyl-1,3-dithiolan-2-yl)methyl]imidazole.

Molecular Properties

Compound Name1-[(2-octyl-1,3-dithiolan-2-yl)methyl]imidazole
PubChem CID13365931
Molecular FormulaC15H26N2S2
Molecular Weight298.52 g/mol
Exact Mass298.15
IUPAC Name1-[(2-octyl-1,3-dithiolan-2-yl)methyl]imidazole
SMILESCCCCCCCCC1(Cn2ccnc2)SCCS1
InChIInChI=1S/C15H26N2S2/c1-2-3-4-5-6-7-8-15(18-11-12-19-15)13-17-10-9-16-14-17/h9-10,14H,2-8,11-13H2,1H3
InChIKeyQYFSAFUILURMQB-UHFFFAOYSA-N
XLogP4.81
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.52
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[[2-(3-phenylpropyl)-1,3-dithiolan-2-yl]methyl]imidazole
CID 20518699
1-[2-(2-propyl-1,3-dithiolan-2-yl)ethyl]imidazole
CID 13365927
1-ethylimidazole;octane
CID 145297576
1-[[2-[3-(4-methoxyphenyl)propyl]-1,3-dithiolan-2-yl]methyl]imidazole
CID 20518795
1-[[2-[2-(4-ethoxyphenyl)ethyl]-1,3-dithiolan-2-yl]methyl]imidazole
CID 20518645
1-[[2-(3-phenylpropyl)-1,3-dithian-2-yl]methyl]imidazole
CID 20518793
1-[[2-[3-(4-ethylphenyl)propyl]-4-methyl-1,3-dithian-2-yl]methyl]imidazole
CID 20518499
bis(1-butylimidazole);heptane;dihydrobromide
CID 175107148
1-nonylimidazole;hydrobromide
CID 175434544
1-[[2-[2-(4-chlorophenyl)ethyl]-1,3-dithian-2-yl]methyl]imidazole
CID 13084411
1-[[2-[3-(4-chlorophenyl)propyl]-4-methyl-1,3-dithian-2-yl]methyl]imidazole
CID 20518787
carbonic acid;1-dodecylimidazole
CID 175596781

Frequently Asked Questions

What is the IUPAC name of 1-[(2-octyl-1,3-dithiolan-2-yl)methyl]imidazole?
The IUPAC name of 1-[(2-octyl-1,3-dithiolan-2-yl)methyl]imidazole (CID 13365931) is 1-[(2-octyl-1,3-dithiolan-2-yl)methyl]imidazole.
What is the SMILES notation for 1-[(2-octyl-1,3-dithiolan-2-yl)methyl]imidazole?
The canonical SMILES for 1-[(2-octyl-1,3-dithiolan-2-yl)methyl]imidazole is CCCCCCCCC1(Cn2ccnc2)SCCS1.
What is the InChIKey of 1-[(2-octyl-1,3-dithiolan-2-yl)methyl]imidazole?
The InChIKey is QYFSAFUILURMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2S2/c1-2-3-4-5-6-7-8-15(18-11-12-19-15)13-17-10-9-16-14-17/h9-10,14H,2-8,11-13H2,1H3.
What are the key properties of 1-[(2-octyl-1,3-dithiolan-2-yl)methyl]imidazole?
1-[(2-octyl-1,3-dithiolan-2-yl)methyl]imidazole has a molecular weight of 298.52 g/mol, XLogP of 4.81, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-octyl-1,3-dithiolan-2-yl)methyl]imidazole is sourced from PubChem (CID 13365931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).