1-[[5-methyl-2-(2-phenylethyl)-1,3-dithian-2-yl]methyl]imidazole

C17H22N2S2 — CID 20518796

IUPAC1-[[5-methyl-2-(2-phenylethyl)-1,3-dithian-2-yl]methyl]imidazole
SMILESCC1CSC(CCc2ccccc2)(Cn2ccnc2)SC1
InChIInChI=1S/C17H22N2S2/c1-15-11-20-17(21-12-15,13-19-10-9-18-14-19)8-7-16-5-3-2-4-6-16/h2-6,9-10,14-15H,7-8,11-13H2,1H3
InChIKeyYWTCTILTCROBPU-UHFFFAOYSA-N
MW318.51 g/mol
LogP4.33
Rot. Bonds5

About 1-[[5-methyl-2-(2-phenylethyl)-1,3-dithian-2-yl]methyl]imidazole

1-[[5-methyl-2-(2-phenylethyl)-1,3-dithian-2-yl]methyl]imidazole (PubChem CID 20518796) has the molecular formula C17H22N2S2 and a molecular weight of 318.51 g/mol. Its IUPAC name is 1-[[5-methyl-2-(2-phenylethyl)-1,3-dithian-2-yl]methyl]imidazole.

Molecular Properties

Compound Name1-[[5-methyl-2-(2-phenylethyl)-1,3-dithian-2-yl]methyl]imidazole
PubChem CID20518796
Molecular FormulaC17H22N2S2
Molecular Weight318.51 g/mol
Exact Mass318.12
IUPAC Name1-[[5-methyl-2-(2-phenylethyl)-1,3-dithian-2-yl]methyl]imidazole
SMILESCC1CSC(CCc2ccccc2)(Cn2ccnc2)SC1
InChIInChI=1S/C17H22N2S2/c1-15-11-20-17(21-12-15,13-19-10-9-18-14-19)8-7-16-5-3-2-4-6-16/h2-6,9-10,14-15H,7-8,11-13H2,1H3
InChIKeyYWTCTILTCROBPU-UHFFFAOYSA-N
XLogP4.33
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.51
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[4-methyl-2-(2-phenylethyl)-1,3-dithian-2-yl]methyl]imidazole
CID 20518457
1-[[2-(3-phenylpropyl)-1,3-dithiolan-2-yl]methyl]imidazole
CID 20518699
1-[[2-(3-phenylpropyl)-1,3-dithian-2-yl]methyl]imidazole
CID 20518793
1-[[2-[2-(4-methoxyphenyl)ethyl]-4-methyl-1,3-dithiolan-2-yl]methyl]imidazole
CID 20518961
1-[[2-[2-(3,5-dimethylphenyl)ethyl]-4-methyl-1,3-dithiolan-2-yl]methyl]imidazole
CID 20518529
1-[[2-[2-(4-chlorophenyl)ethyl]-1,3-dithian-2-yl]methyl]imidazole
CID 13084411
1-[[2-[2-(4-ethoxyphenyl)ethyl]-1,3-dithiolan-2-yl]methyl]imidazole
CID 20518645
1-[[(2R,4R)-4-methyl-2-(2-phenylethyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 11962103
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-dioxolan-2-yl]methyl]imidazole;hydrobromide
CID 20547996
1-[[4,5,5-trimethyl-2-(2-phenylethyl)-1,3-dioxan-2-yl]methyl]imidazole
CID 20547813
1-[[2-[3-(4-chlorophenyl)propyl]-4-ethyl-1,3-dithiolan-2-yl]methyl]imidazole
CID 20518474

Frequently Asked Questions

What is the IUPAC name of 1-[[5-methyl-2-(2-phenylethyl)-1,3-dithian-2-yl]methyl]imidazole?
The IUPAC name of 1-[[5-methyl-2-(2-phenylethyl)-1,3-dithian-2-yl]methyl]imidazole (CID 20518796) is 1-[[5-methyl-2-(2-phenylethyl)-1,3-dithian-2-yl]methyl]imidazole.
What is the SMILES notation for 1-[[5-methyl-2-(2-phenylethyl)-1,3-dithian-2-yl]methyl]imidazole?
The canonical SMILES for 1-[[5-methyl-2-(2-phenylethyl)-1,3-dithian-2-yl]methyl]imidazole is CC1CSC(CCc2ccccc2)(Cn2ccnc2)SC1.
What is the InChIKey of 1-[[5-methyl-2-(2-phenylethyl)-1,3-dithian-2-yl]methyl]imidazole?
The InChIKey is YWTCTILTCROBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2S2/c1-15-11-20-17(21-12-15,13-19-10-9-18-14-19)8-7-16-5-3-2-4-6-16/h2-6,9-10,14-15H,7-8,11-13H2,1H3.
What are the key properties of 1-[[5-methyl-2-(2-phenylethyl)-1,3-dithian-2-yl]methyl]imidazole?
1-[[5-methyl-2-(2-phenylethyl)-1,3-dithian-2-yl]methyl]imidazole has a molecular weight of 318.51 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-methyl-2-(2-phenylethyl)-1,3-dithian-2-yl]methyl]imidazole is sourced from PubChem (CID 20518796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).