1-[[4-methyl-2-(2-phenylethyl)-1,3-dithian-2-yl]methyl]imidazole

C17H22N2S2 — CID 20518457

IUPAC1-[[4-methyl-2-(2-phenylethyl)-1,3-dithian-2-yl]methyl]imidazole
SMILESCC1CCSC(CCc2ccccc2)(Cn2ccnc2)S1
InChIInChI=1S/C17H22N2S2/c1-15-8-12-20-17(21-15,13-19-11-10-18-14-19)9-7-16-5-3-2-4-6-16/h2-6,10-11,14-15H,7-9,12-13H2,1H3
InChIKeyUSHSIWNTBDNWJB-UHFFFAOYSA-N
MW318.51 g/mol
LogP4.47
Rot. Bonds5

About 1-[[4-methyl-2-(2-phenylethyl)-1,3-dithian-2-yl]methyl]imidazole

1-[[4-methyl-2-(2-phenylethyl)-1,3-dithian-2-yl]methyl]imidazole (PubChem CID 20518457) has the molecular formula C17H22N2S2 and a molecular weight of 318.51 g/mol. Its IUPAC name is 1-[[4-methyl-2-(2-phenylethyl)-1,3-dithian-2-yl]methyl]imidazole.

Molecular Properties

Compound Name1-[[4-methyl-2-(2-phenylethyl)-1,3-dithian-2-yl]methyl]imidazole
PubChem CID20518457
Molecular FormulaC17H22N2S2
Molecular Weight318.51 g/mol
Exact Mass318.12
IUPAC Name1-[[4-methyl-2-(2-phenylethyl)-1,3-dithian-2-yl]methyl]imidazole
SMILESCC1CCSC(CCc2ccccc2)(Cn2ccnc2)S1
InChIInChI=1S/C17H22N2S2/c1-15-8-12-20-17(21-15,13-19-11-10-18-14-19)9-7-16-5-3-2-4-6-16/h2-6,10-11,14-15H,7-9,12-13H2,1H3
InChIKeyUSHSIWNTBDNWJB-UHFFFAOYSA-N
XLogP4.47
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 ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[2-[3-(4-ethylphenyl)propyl]-4-methyl-1,3-dithian-2-yl]methyl]imidazole
CID 20518499
1-[[5-methyl-2-(2-phenylethyl)-1,3-dithian-2-yl]methyl]imidazole
CID 20518796
1-[[2-[3-(4-chlorophenyl)propyl]-4-methyl-1,3-dithian-2-yl]methyl]imidazole
CID 20518787
1-[[2-(3-phenylpropyl)-1,3-dithiolan-2-yl]methyl]imidazole
CID 20518699
1-[[4-ethyl-2-[2-(4-methoxyphenyl)ethyl]-1,3-dithian-2-yl]methyl]imidazole
CID 20518480
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-[[4-ethyl-2-[2-(4-methoxyphenyl)ethyl]-1,3-dithiolan-2-yl]methyl]imidazole
CID 20518504
1-[[(2R,4R)-4-methyl-2-(2-phenylethyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 11962103

Frequently Asked Questions

What is the IUPAC name of 1-[[4-methyl-2-(2-phenylethyl)-1,3-dithian-2-yl]methyl]imidazole?
The IUPAC name of 1-[[4-methyl-2-(2-phenylethyl)-1,3-dithian-2-yl]methyl]imidazole (CID 20518457) is 1-[[4-methyl-2-(2-phenylethyl)-1,3-dithian-2-yl]methyl]imidazole.
What is the SMILES notation for 1-[[4-methyl-2-(2-phenylethyl)-1,3-dithian-2-yl]methyl]imidazole?
The canonical SMILES for 1-[[4-methyl-2-(2-phenylethyl)-1,3-dithian-2-yl]methyl]imidazole is CC1CCSC(CCc2ccccc2)(Cn2ccnc2)S1.
What is the InChIKey of 1-[[4-methyl-2-(2-phenylethyl)-1,3-dithian-2-yl]methyl]imidazole?
The InChIKey is USHSIWNTBDNWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2S2/c1-15-8-12-20-17(21-15,13-19-11-10-18-14-19)9-7-16-5-3-2-4-6-16/h2-6,10-11,14-15H,7-9,12-13H2,1H3.
What are the key properties of 1-[[4-methyl-2-(2-phenylethyl)-1,3-dithian-2-yl]methyl]imidazole?
1-[[4-methyl-2-(2-phenylethyl)-1,3-dithian-2-yl]methyl]imidazole has a molecular weight of 318.51 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-methyl-2-(2-phenylethyl)-1,3-dithian-2-yl]methyl]imidazole is sourced from PubChem (CID 20518457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).