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

C17H22Cl2N2S — CID 21415372

IUPAC1-[3-(2,4-dichlorophenyl)-3-pentylsulfanylpropyl]imidazole
SMILESCCCCCSC(CCn1ccnc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H22Cl2N2S/c1-2-3-4-11-22-17(7-9-21-10-8-20-13-21)15-6-5-14(18)12-16(15)19/h5-6,8,10,12-13,17H,2-4,7,9,11H2,1H3
InChIKeyCKSJKHWVOXNWNB-UHFFFAOYSA-N
MW357.35 g/mol
LogP6.24
Rot. Bonds9

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

1-[3-(2,4-dichlorophenyl)-3-pentylsulfanylpropyl]imidazole (PubChem CID 21415372) has the molecular formula C17H22Cl2N2S and a molecular weight of 357.35 g/mol. Its IUPAC name is 1-[3-(2,4-dichlorophenyl)-3-pentylsulfanylpropyl]imidazole.

Molecular Properties

Compound Name1-[3-(2,4-dichlorophenyl)-3-pentylsulfanylpropyl]imidazole
PubChem CID21415372
Molecular FormulaC17H22Cl2N2S
Molecular Weight357.35 g/mol
Exact Mass356.09
IUPAC Name1-[3-(2,4-dichlorophenyl)-3-pentylsulfanylpropyl]imidazole
SMILESCCCCCSC(CCn1ccnc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H22Cl2N2S/c1-2-3-4-11-22-17(7-9-21-10-8-20-13-21)15-6-5-14(18)12-16(15)19/h5-6,8,10,12-13,17H,2-4,7,9,11H2,1H3
InChIKeyCKSJKHWVOXNWNB-UHFFFAOYSA-N
XLogP6.24
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.35
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-(2,4-dichlorophenyl)-3-octylsulfanylpropyl]imidazole
CID 21415180
1-[2-(2,4-dichlorophenyl)-2-propylsulfanylethyl]imidazole
CID 21402411
1-[3-(3,4-dichlorophenyl)-3-octylsulfanylpropyl]imidazole
CID 21415170
1-[3-(2,4-dimethylphenyl)-3-heptylsulfanylpropyl]imidazole
CID 21415290
[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-hexylsulfanylmethanone
CID 21421010
1-[3-(2,4-dichlorophenyl)sulfanyloctyl]imidazole
CID 21415098
1-[3-[(2,4-dichlorophenyl)methylsulfanyl]nonyl]imidazole
CID 21415321
bis[1-[3-(2,4-dichlorophenyl)-3-hexylsulfanylpropyl]imidazol-2-yl] oxalate
CID 56985865
S-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] octanethioate;oxalic acid
CID 90672791
1-[2-(2,4-dichlorophenyl)-2-prop-2-ynylsulfanylethyl]imidazole
CID 21402168
1-[2-(2,4-difluorophenyl)-2-nonylsulfanylethyl]imidazole
CID 21402241
1-(3-heptylsulfanylheptyl)imidazole
CID 21398038

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,4-dichlorophenyl)-3-pentylsulfanylpropyl]imidazole?
The IUPAC name of 1-[3-(2,4-dichlorophenyl)-3-pentylsulfanylpropyl]imidazole (CID 21415372) is 1-[3-(2,4-dichlorophenyl)-3-pentylsulfanylpropyl]imidazole.
What is the SMILES notation for 1-[3-(2,4-dichlorophenyl)-3-pentylsulfanylpropyl]imidazole?
The canonical SMILES for 1-[3-(2,4-dichlorophenyl)-3-pentylsulfanylpropyl]imidazole is CCCCCSC(CCn1ccnc1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[3-(2,4-dichlorophenyl)-3-pentylsulfanylpropyl]imidazole?
The InChIKey is CKSJKHWVOXNWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl2N2S/c1-2-3-4-11-22-17(7-9-21-10-8-20-13-21)15-6-5-14(18)12-16(15)19/h5-6,8,10,12-13,17H,2-4,7,9,11H2,1H3.
What are the key properties of 1-[3-(2,4-dichlorophenyl)-3-pentylsulfanylpropyl]imidazole?
1-[3-(2,4-dichlorophenyl)-3-pentylsulfanylpropyl]imidazole has a molecular weight of 357.35 g/mol, XLogP of 6.24, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,4-dichlorophenyl)-3-pentylsulfanylpropyl]imidazole is sourced from PubChem (CID 21415372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).