1-[2-[2-[(4-tert-butylphenyl)methyl]-4-ethyl-1,3-dithian-2-yl]ethyl]imidazole

C22H32N2S2 — CID 20518821

IUPAC1-[2-[2-[(4-tert-butylphenyl)methyl]-4-ethyl-1,3-dithian-2-yl]ethyl]imidazole
SMILESCCC1CCSC(CCn2ccnc2)(Cc2ccc(C(C)(C)C)cc2)S1
InChIInChI=1S/C22H32N2S2/c1-5-20-10-15-25-22(26-20,11-13-24-14-12-23-17-24)16-18-6-8-19(9-7-18)21(2,3)4/h6-9,12,14,17,20H,5,10-11,13,15-16H2,1-4H3
InChIKeyXYCSHJUBDTWFEN-UHFFFAOYSA-N
MW388.65 g/mol
LogP6.16
Rot. Bonds6

About 1-[2-[2-[(4-tert-butylphenyl)methyl]-4-ethyl-1,3-dithian-2-yl]ethyl]imidazole

1-[2-[2-[(4-tert-butylphenyl)methyl]-4-ethyl-1,3-dithian-2-yl]ethyl]imidazole (PubChem CID 20518821) has the molecular formula C22H32N2S2 and a molecular weight of 388.65 g/mol. Its IUPAC name is 1-[2-[2-[(4-tert-butylphenyl)methyl]-4-ethyl-1,3-dithian-2-yl]ethyl]imidazole.

Molecular Properties

Compound Name1-[2-[2-[(4-tert-butylphenyl)methyl]-4-ethyl-1,3-dithian-2-yl]ethyl]imidazole
PubChem CID20518821
Molecular FormulaC22H32N2S2
Molecular Weight388.65 g/mol
Exact Mass388.20
IUPAC Name1-[2-[2-[(4-tert-butylphenyl)methyl]-4-ethyl-1,3-dithian-2-yl]ethyl]imidazole
SMILESCCC1CCSC(CCn2ccnc2)(Cc2ccc(C(C)(C)C)cc2)S1
InChIInChI=1S/C22H32N2S2/c1-5-20-10-15-25-22(26-20,11-13-24-14-12-23-17-24)16-18-6-8-19(9-7-18)21(2,3)4/h6-9,12,14,17,20H,5,10-11,13,15-16H2,1-4H3
InChIKeyXYCSHJUBDTWFEN-UHFFFAOYSA-N
XLogP6.16
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.65
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[4-ethyl-2-[(2,4,6-trichlorophenyl)methyl]-1,3-dithian-2-yl]ethyl]imidazole
CID 20518578
1-[2-[4-butyl-2-[2-(4-ethylphenyl)ethyl]-1,3-dithian-2-yl]ethyl]imidazole
CID 20518379
1-[2-[2-[(4-chlorophenyl)methyl]-1,3-dithiolan-2-yl]ethyl]imidazole
CID 20518875
1-[2-[2-[(4-bromophenyl)methyl]-4-methyl-1,3-dithiolan-2-yl]ethyl]imidazole
CID 20518486
1-[[4-ethyl-2-[2-(4-methoxyphenyl)ethyl]-1,3-dithian-2-yl]methyl]imidazole
CID 20518480
1-[2-[2-[(4-tert-butylphenyl)methyl]-4-methyl-1,3-dioxolan-2-yl]ethyl]imidazole
CID 20547546
1-[2-(2-propyl-1,3-dithiolan-2-yl)ethyl]imidazole
CID 13365927
1-[2-[2-[(2,4-dichlorophenyl)methyl]-4-methyl-1,3-dithian-2-yl]ethyl]imidazole
CID 20518671
1-[[2-[3-(4-ethylphenyl)propyl]-4-methyl-1,3-dithian-2-yl]methyl]imidazole
CID 20518499
1-[[2-[3-(4-chlorophenyl)propyl]-4-ethyl-1,3-dithiolan-2-yl]methyl]imidazole
CID 20518474
1-[[4-ethyl-2-[2-(4-methoxyphenyl)ethyl]-1,3-dithiolan-2-yl]methyl]imidazole
CID 20518504
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-[2-[(4-tert-butylphenyl)methyl]-4-ethyl-1,3-dithian-2-yl]ethyl]imidazole?
The IUPAC name of 1-[2-[2-[(4-tert-butylphenyl)methyl]-4-ethyl-1,3-dithian-2-yl]ethyl]imidazole (CID 20518821) is 1-[2-[2-[(4-tert-butylphenyl)methyl]-4-ethyl-1,3-dithian-2-yl]ethyl]imidazole.
What is the SMILES notation for 1-[2-[2-[(4-tert-butylphenyl)methyl]-4-ethyl-1,3-dithian-2-yl]ethyl]imidazole?
The canonical SMILES for 1-[2-[2-[(4-tert-butylphenyl)methyl]-4-ethyl-1,3-dithian-2-yl]ethyl]imidazole is CCC1CCSC(CCn2ccnc2)(Cc2ccc(C(C)(C)C)cc2)S1.
What is the InChIKey of 1-[2-[2-[(4-tert-butylphenyl)methyl]-4-ethyl-1,3-dithian-2-yl]ethyl]imidazole?
The InChIKey is XYCSHJUBDTWFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2S2/c1-5-20-10-15-25-22(26-20,11-13-24-14-12-23-17-24)16-18-6-8-19(9-7-18)21(2,3)4/h6-9,12,14,17,20H,5,10-11,13,15-16H2,1-4H3.
What are the key properties of 1-[2-[2-[(4-tert-butylphenyl)methyl]-4-ethyl-1,3-dithian-2-yl]ethyl]imidazole?
1-[2-[2-[(4-tert-butylphenyl)methyl]-4-ethyl-1,3-dithian-2-yl]ethyl]imidazole has a molecular weight of 388.65 g/mol, XLogP of 6.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[(4-tert-butylphenyl)methyl]-4-ethyl-1,3-dithian-2-yl]ethyl]imidazole is sourced from PubChem (CID 20518821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).