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

C16H19ClN2S2 — CID 13084411

IUPAC1-[[2-[2-(4-chlorophenyl)ethyl]-1,3-dithian-2-yl]methyl]imidazole
SMILESClc1ccc(CCC2(Cn3ccnc3)SCCCS2)cc1
InChIInChI=1S/C16H19ClN2S2/c17-15-4-2-14(3-5-15)6-7-16(20-10-1-11-21-16)12-19-9-8-18-13-19/h2-5,8-9,13H,1,6-7,10-12H2
InChIKeyPNEQNEOFTMQGMX-UHFFFAOYSA-N
MW338.93 g/mol
LogP4.74
Rot. Bonds5

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

1-[[2-[2-(4-chlorophenyl)ethyl]-1,3-dithian-2-yl]methyl]imidazole (PubChem CID 13084411) has the molecular formula C16H19ClN2S2 and a molecular weight of 338.93 g/mol. Its IUPAC name is 1-[[2-[2-(4-chlorophenyl)ethyl]-1,3-dithian-2-yl]methyl]imidazole.

Molecular Properties

Compound Name1-[[2-[2-(4-chlorophenyl)ethyl]-1,3-dithian-2-yl]methyl]imidazole
PubChem CID13084411
Molecular FormulaC16H19ClN2S2
Molecular Weight338.93 g/mol
Exact Mass338.07
IUPAC Name1-[[2-[2-(4-chlorophenyl)ethyl]-1,3-dithian-2-yl]methyl]imidazole
SMILESClc1ccc(CCC2(Cn3ccnc3)SCCCS2)cc1
InChIInChI=1S/C16H19ClN2S2/c17-15-4-2-14(3-5-15)6-7-16(20-10-1-11-21-16)12-19-9-8-18-13-19/h2-5,8-9,13H,1,6-7,10-12H2
InChIKeyPNEQNEOFTMQGMX-UHFFFAOYSA-N
XLogP4.74
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.93
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[2-(3-phenylpropyl)-1,3-dithian-2-yl]methyl]imidazole
CID 20518793
1-[[2-[3-(4-chlorophenyl)propyl]-4-methyl-1,3-dithian-2-yl]methyl]imidazole
CID 20518787
1-[[2-[2-(4-ethoxyphenyl)ethyl]-1,3-dithiolan-2-yl]methyl]imidazole
CID 20518645
1-[2-[2-[(4-chlorophenyl)methyl]-1,3-dithiolan-2-yl]ethyl]imidazole
CID 20518875
1-[[2-(3-phenylpropyl)-1,3-dithiolan-2-yl]methyl]imidazole
CID 20518699
1-[[5-methyl-2-(2-phenylethyl)-1,3-dithian-2-yl]methyl]imidazole
CID 20518796
1-[[2-[3-(4-methoxyphenyl)propyl]-1,3-dithiolan-2-yl]methyl]imidazole
CID 20518795
1-[[2-[3-(4-chlorophenyl)propyl]-4-ethyl-1,3-dithiolan-2-yl]methyl]imidazole
CID 20518474
1-[[4-methyl-2-(2-phenylethyl)-1,3-dithian-2-yl]methyl]imidazole
CID 20518457
1-[[4-ethyl-2-[2-(4-methoxyphenyl)ethyl]-1,3-dithian-2-yl]methyl]imidazole
CID 20518480
1-[[2-[2-(4-methoxyphenyl)ethyl]-4-methyl-1,3-dithiolan-2-yl]methyl]imidazole
CID 20518961
1-[[2-[3-(4-ethylphenyl)propyl]-4-methyl-1,3-dithian-2-yl]methyl]imidazole
CID 20518499

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[2-(4-chlorophenyl)ethyl]-1,3-dithian-2-yl]methyl]imidazole?
The IUPAC name of 1-[[2-[2-(4-chlorophenyl)ethyl]-1,3-dithian-2-yl]methyl]imidazole (CID 13084411) is 1-[[2-[2-(4-chlorophenyl)ethyl]-1,3-dithian-2-yl]methyl]imidazole.
What is the SMILES notation for 1-[[2-[2-(4-chlorophenyl)ethyl]-1,3-dithian-2-yl]methyl]imidazole?
The canonical SMILES for 1-[[2-[2-(4-chlorophenyl)ethyl]-1,3-dithian-2-yl]methyl]imidazole is Clc1ccc(CCC2(Cn3ccnc3)SCCCS2)cc1.
What is the InChIKey of 1-[[2-[2-(4-chlorophenyl)ethyl]-1,3-dithian-2-yl]methyl]imidazole?
The InChIKey is PNEQNEOFTMQGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2S2/c17-15-4-2-14(3-5-15)6-7-16(20-10-1-11-21-16)12-19-9-8-18-13-19/h2-5,8-9,13H,1,6-7,10-12H2.
What are the key properties of 1-[[2-[2-(4-chlorophenyl)ethyl]-1,3-dithian-2-yl]methyl]imidazole?
1-[[2-[2-(4-chlorophenyl)ethyl]-1,3-dithian-2-yl]methyl]imidazole has a molecular weight of 338.93 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[2-(4-chlorophenyl)ethyl]-1,3-dithian-2-yl]methyl]imidazole is sourced from PubChem (CID 13084411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).