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

C17H22N2S2 — CID 20518793

IUPAC1-[[2-(3-phenylpropyl)-1,3-dithian-2-yl]methyl]imidazole
SMILESc1ccc(CCCC2(Cn3ccnc3)SCCCS2)cc1
InChIInChI=1S/C17H22N2S2/c1-2-6-16(7-3-1)8-4-9-17(20-12-5-13-21-17)14-19-11-10-18-15-19/h1-3,6-7,10-11,15H,4-5,8-9,12-14H2
InChIKeyGTDUSTUAVAWIMA-UHFFFAOYSA-N
MW318.51 g/mol
LogP4.47
Rot. Bonds6

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

1-[[2-(3-phenylpropyl)-1,3-dithian-2-yl]methyl]imidazole (PubChem CID 20518793) has the molecular formula C17H22N2S2 and a molecular weight of 318.51 g/mol. Its IUPAC name is 1-[[2-(3-phenylpropyl)-1,3-dithian-2-yl]methyl]imidazole.

Molecular Properties

Compound Name1-[[2-(3-phenylpropyl)-1,3-dithian-2-yl]methyl]imidazole
PubChem CID20518793
Molecular FormulaC17H22N2S2
Molecular Weight318.51 g/mol
Exact Mass318.12
IUPAC Name1-[[2-(3-phenylpropyl)-1,3-dithian-2-yl]methyl]imidazole
SMILESc1ccc(CCCC2(Cn3ccnc3)SCCCS2)cc1
InChIInChI=1S/C17H22N2S2/c1-2-6-16(7-3-1)8-4-9-17(20-12-5-13-21-17)14-19-11-10-18-15-19/h1-3,6-7,10-11,15H,4-5,8-9,12-14H2
InChIKeyGTDUSTUAVAWIMA-UHFFFAOYSA-N
XLogP4.47
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
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-phenylpropyl)-1,3-dithiolan-2-yl]methyl]imidazole
CID 20518699
1-[[2-[2-(4-chlorophenyl)ethyl]-1,3-dithian-2-yl]methyl]imidazole
CID 13084411
1-[[2-[3-(4-methoxyphenyl)propyl]-1,3-dithiolan-2-yl]methyl]imidazole
CID 20518795
1-[[5-methyl-2-(2-phenylethyl)-1,3-dithian-2-yl]methyl]imidazole
CID 20518796
1-[[4-methyl-2-(2-phenylethyl)-1,3-dithian-2-yl]methyl]imidazole
CID 20518457
1-[[2-[3-(4-ethylphenyl)propyl]-4-methyl-1,3-dithian-2-yl]methyl]imidazole
CID 20518499
1-[[2-[3-(4-chlorophenyl)propyl]-4-methyl-1,3-dithian-2-yl]methyl]imidazole
CID 20518787
1-[[5,5-dimethyl-2-(3-phenylpropyl)-1,3-dioxan-2-yl]methyl]imidazole
CID 20547857
1-[(2-octyl-1,3-dithiolan-2-yl)methyl]imidazole
CID 13365931
1-[[2-[2-(4-ethoxyphenyl)ethyl]-1,3-dithiolan-2-yl]methyl]imidazole
CID 20518645
1-[[2-[3-(4-chlorophenyl)propyl]-4-ethyl-1,3-dithiolan-2-yl]methyl]imidazole
CID 20518474
1-(8-phenyloctyl)imidazole
CID 102394184

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3-phenylpropyl)-1,3-dithian-2-yl]methyl]imidazole?
The IUPAC name of 1-[[2-(3-phenylpropyl)-1,3-dithian-2-yl]methyl]imidazole (CID 20518793) is 1-[[2-(3-phenylpropyl)-1,3-dithian-2-yl]methyl]imidazole.
What is the SMILES notation for 1-[[2-(3-phenylpropyl)-1,3-dithian-2-yl]methyl]imidazole?
The canonical SMILES for 1-[[2-(3-phenylpropyl)-1,3-dithian-2-yl]methyl]imidazole is c1ccc(CCCC2(Cn3ccnc3)SCCCS2)cc1.
What is the InChIKey of 1-[[2-(3-phenylpropyl)-1,3-dithian-2-yl]methyl]imidazole?
The InChIKey is GTDUSTUAVAWIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2S2/c1-2-6-16(7-3-1)8-4-9-17(20-12-5-13-21-17)14-19-11-10-18-15-19/h1-3,6-7,10-11,15H,4-5,8-9,12-14H2.
What are the key properties of 1-[[2-(3-phenylpropyl)-1,3-dithian-2-yl]methyl]imidazole?
1-[[2-(3-phenylpropyl)-1,3-dithian-2-yl]methyl]imidazole has a molecular weight of 318.51 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3-phenylpropyl)-1,3-dithian-2-yl]methyl]imidazole is sourced from PubChem (CID 20518793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).