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

C18H23ClN2S2 — CID 20518787

IUPAC1-[[2-[3-(4-chlorophenyl)propyl]-4-methyl-1,3-dithian-2-yl]methyl]imidazole
SMILESCC1CCSC(CCCc2ccc(Cl)cc2)(Cn2ccnc2)S1
InChIInChI=1S/C18H23ClN2S2/c1-15-8-12-22-18(23-15,13-21-11-10-20-14-21)9-2-3-16-4-6-17(19)7-5-16/h4-7,10-11,14-15H,2-3,8-9,12-13H2,1H3
InChIKeyKUQCNDMZMXRKKN-UHFFFAOYSA-N
MW366.98 g/mol
LogP5.51
Rot. Bonds6

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

1-[[2-[3-(4-chlorophenyl)propyl]-4-methyl-1,3-dithian-2-yl]methyl]imidazole (PubChem CID 20518787) has the molecular formula C18H23ClN2S2 and a molecular weight of 366.98 g/mol. Its IUPAC name is 1-[[2-[3-(4-chlorophenyl)propyl]-4-methyl-1,3-dithian-2-yl]methyl]imidazole.

Molecular Properties

Compound Name1-[[2-[3-(4-chlorophenyl)propyl]-4-methyl-1,3-dithian-2-yl]methyl]imidazole
PubChem CID20518787
Molecular FormulaC18H23ClN2S2
Molecular Weight366.98 g/mol
Exact Mass366.10
IUPAC Name1-[[2-[3-(4-chlorophenyl)propyl]-4-methyl-1,3-dithian-2-yl]methyl]imidazole
SMILESCC1CCSC(CCCc2ccc(Cl)cc2)(Cn2ccnc2)S1
InChIInChI=1S/C18H23ClN2S2/c1-15-8-12-22-18(23-15,13-21-11-10-20-14-21)9-2-3-16-4-6-17(19)7-5-16/h4-7,10-11,14-15H,2-3,8-9,12-13H2,1H3
InChIKeyKUQCNDMZMXRKKN-UHFFFAOYSA-N
XLogP5.51
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.98
LogP ≤ 55.51
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-[[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-[[2-[2-(4-chlorophenyl)ethyl]-1,3-dithian-2-yl]methyl]imidazole
CID 13084411
1-[[2-(3-phenylpropyl)-1,3-dithiolan-2-yl]methyl]imidazole
CID 20518699
1-[[2-[3-(4-methoxyphenyl)propyl]-1,3-dithiolan-2-yl]methyl]imidazole
CID 20518795
1-[[2-(3-phenylpropyl)-1,3-dithian-2-yl]methyl]imidazole
CID 20518793
1-[[4-ethyl-2-[2-(4-methoxyphenyl)ethyl]-1,3-dithian-2-yl]methyl]imidazole
CID 20518480
1-[2-[2-[(2,4-dichlorophenyl)methyl]-4-methyl-1,3-dithian-2-yl]ethyl]imidazole
CID 20518671
1-[[2-[2-(4-methoxyphenyl)ethyl]-4-methyl-1,3-dithiolan-2-yl]methyl]imidazole
CID 20518961
1-[2-[2-[(4-chlorophenyl)methyl]-1,3-dithiolan-2-yl]ethyl]imidazole
CID 20518875
1-[[5-methyl-2-(2-phenylethyl)-1,3-dithian-2-yl]methyl]imidazole
CID 20518796

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[3-(4-chlorophenyl)propyl]-4-methyl-1,3-dithian-2-yl]methyl]imidazole?
The IUPAC name of 1-[[2-[3-(4-chlorophenyl)propyl]-4-methyl-1,3-dithian-2-yl]methyl]imidazole (CID 20518787) is 1-[[2-[3-(4-chlorophenyl)propyl]-4-methyl-1,3-dithian-2-yl]methyl]imidazole.
What is the SMILES notation for 1-[[2-[3-(4-chlorophenyl)propyl]-4-methyl-1,3-dithian-2-yl]methyl]imidazole?
The canonical SMILES for 1-[[2-[3-(4-chlorophenyl)propyl]-4-methyl-1,3-dithian-2-yl]methyl]imidazole is CC1CCSC(CCCc2ccc(Cl)cc2)(Cn2ccnc2)S1.
What is the InChIKey of 1-[[2-[3-(4-chlorophenyl)propyl]-4-methyl-1,3-dithian-2-yl]methyl]imidazole?
The InChIKey is KUQCNDMZMXRKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2S2/c1-15-8-12-22-18(23-15,13-21-11-10-20-14-21)9-2-3-16-4-6-17(19)7-5-16/h4-7,10-11,14-15H,2-3,8-9,12-13H2,1H3.
What are the key properties of 1-[[2-[3-(4-chlorophenyl)propyl]-4-methyl-1,3-dithian-2-yl]methyl]imidazole?
1-[[2-[3-(4-chlorophenyl)propyl]-4-methyl-1,3-dithian-2-yl]methyl]imidazole has a molecular weight of 366.98 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[3-(4-chlorophenyl)propyl]-4-methyl-1,3-dithian-2-yl]methyl]imidazole is sourced from PubChem (CID 20518787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).