1-[2-(3,4-dichlorophenyl)sulfanyl-2-hexoxypropyl]imidazole

C18H24Cl2N2OS — CID 54487448

IUPAC1-[2-(3,4-dichlorophenyl)sulfanyl-2-hexoxypropyl]imidazole
SMILESCCCCCCOC(C)(Cn1ccnc1)Sc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H24Cl2N2OS/c1-3-4-5-6-11-23-18(2,13-22-10-9-21-14-22)24-15-7-8-16(19)17(20)12-15/h7-10,12,14H,3-6,11,13H2,1-2H3
InChIKeyXTHVKPCYZHFWJS-UHFFFAOYSA-N
MW387.38 g/mol
LogP6.30
Rot. Bonds10

About 1-[2-(3,4-dichlorophenyl)sulfanyl-2-hexoxypropyl]imidazole

1-[2-(3,4-dichlorophenyl)sulfanyl-2-hexoxypropyl]imidazole (PubChem CID 54487448) has the molecular formula C18H24Cl2N2OS and a molecular weight of 387.38 g/mol. Its IUPAC name is 1-[2-(3,4-dichlorophenyl)sulfanyl-2-hexoxypropyl]imidazole.

Molecular Properties

Compound Name1-[2-(3,4-dichlorophenyl)sulfanyl-2-hexoxypropyl]imidazole
PubChem CID54487448
Molecular FormulaC18H24Cl2N2OS
Molecular Weight387.38 g/mol
Exact Mass386.10
IUPAC Name1-[2-(3,4-dichlorophenyl)sulfanyl-2-hexoxypropyl]imidazole
SMILESCCCCCCOC(C)(Cn1ccnc1)Sc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H24Cl2N2OS/c1-3-4-5-6-11-23-18(2,13-22-10-9-21-14-22)24-15-7-8-16(19)17(20)12-15/h7-10,12,14H,3-6,11,13H2,1-2H3
InChIKeyXTHVKPCYZHFWJS-UHFFFAOYSA-N
XLogP6.30
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.38
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[3-(3,4-dichlorophenyl)sulfanylundecyl]imidazole
CID 21415167
1-[2-(2,4-dichlorophenyl)sulfanyl-2-methylhexyl]imidazole
CID 20512684
1-[3-(3,4-dichlorophenyl)-3-octylsulfanylpropyl]imidazole
CID 21415170
N-(2-butoxy-3-imidazol-1-ylpropyl)-3,4-dichloroaniline
CID 23350189
1-(dodecoxymethyl)imidazole
CID 102264585
1-[2-(3,4-dichlorophenyl)sulfanyl-3-propylsulfanylpropyl]imidazole
CID 54038538
2-(2-chlorophenyl)-1-heptylsulfanyl-3-imidazol-1-ylpropan-2-ol
CID 24839002
1-[3-[4-chloro-3-(trifluoromethyl)phenoxy]-2-heptylsulfanylpropyl]imidazole
CID 21423841
1-ethylimidazole;octane
CID 145297576
1-[2-chloro-2-(2,4-dichlorophenyl)hexyl]imidazole
CID 19759744
[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]-hexoxymethanethione
CID 54137183
1-[2-[2-(4-chlorophenyl)ethyl]-2-(4-fluorophenyl)sulfanylhexyl]imidazole
CID 22762814

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dichlorophenyl)sulfanyl-2-hexoxypropyl]imidazole?
The IUPAC name of 1-[2-(3,4-dichlorophenyl)sulfanyl-2-hexoxypropyl]imidazole (CID 54487448) is 1-[2-(3,4-dichlorophenyl)sulfanyl-2-hexoxypropyl]imidazole.
What is the SMILES notation for 1-[2-(3,4-dichlorophenyl)sulfanyl-2-hexoxypropyl]imidazole?
The canonical SMILES for 1-[2-(3,4-dichlorophenyl)sulfanyl-2-hexoxypropyl]imidazole is CCCCCCOC(C)(Cn1ccnc1)Sc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[2-(3,4-dichlorophenyl)sulfanyl-2-hexoxypropyl]imidazole?
The InChIKey is XTHVKPCYZHFWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24Cl2N2OS/c1-3-4-5-6-11-23-18(2,13-22-10-9-21-14-22)24-15-7-8-16(19)17(20)12-15/h7-10,12,14H,3-6,11,13H2,1-2H3.
What are the key properties of 1-[2-(3,4-dichlorophenyl)sulfanyl-2-hexoxypropyl]imidazole?
1-[2-(3,4-dichlorophenyl)sulfanyl-2-hexoxypropyl]imidazole has a molecular weight of 387.38 g/mol, XLogP of 6.30, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dichlorophenyl)sulfanyl-2-hexoxypropyl]imidazole is sourced from PubChem (CID 54487448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).