1-[3-(3,4-dichlorophenyl)-3-octylsulfanylpropyl]imidazole

C20H28Cl2N2S — CID 21415170

IUPAC1-[3-(3,4-dichlorophenyl)-3-octylsulfanylpropyl]imidazole
SMILESCCCCCCCCSC(CCn1ccnc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H28Cl2N2S/c1-2-3-4-5-6-7-14-25-20(10-12-24-13-11-23-16-24)17-8-9-18(21)19(22)15-17/h8-9,11,13,15-16,20H,2-7,10,12,14H2,1H3
InChIKeyZTOZKZWUYZQGFZ-UHFFFAOYSA-N
MW399.43 g/mol
LogP7.41
Rot. Bonds12

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

1-[3-(3,4-dichlorophenyl)-3-octylsulfanylpropyl]imidazole (PubChem CID 21415170) has the molecular formula C20H28Cl2N2S and a molecular weight of 399.43 g/mol. Its IUPAC name is 1-[3-(3,4-dichlorophenyl)-3-octylsulfanylpropyl]imidazole.

Molecular Properties

Compound Name1-[3-(3,4-dichlorophenyl)-3-octylsulfanylpropyl]imidazole
PubChem CID21415170
Molecular FormulaC20H28Cl2N2S
Molecular Weight399.43 g/mol
Exact Mass398.14
IUPAC Name1-[3-(3,4-dichlorophenyl)-3-octylsulfanylpropyl]imidazole
SMILESCCCCCCCCSC(CCn1ccnc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H28Cl2N2S/c1-2-3-4-5-6-7-14-25-20(10-12-24-13-11-23-16-24)17-8-9-18(21)19(22)15-17/h8-9,11,13,15-16,20H,2-7,10,12,14H2,1H3
InChIKeyZTOZKZWUYZQGFZ-UHFFFAOYSA-N
XLogP7.41
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.43
LogP ≤ 57.41
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-[3-(2,4-dichlorophenyl)-3-pentylsulfanylpropyl]imidazole
CID 21415372
1-[3-(2,4-dimethylphenyl)-3-heptylsulfanylpropyl]imidazole
CID 21415290
1-[3-(3,4-dichlorophenyl)sulfanylundecyl]imidazole
CID 21415167
1-(3-heptylsulfanylheptyl)imidazole
CID 21398038
1-(2-heptylsulfanyl-2-phenylethyl)imidazole
CID 21402516
1-[2-(4-ethoxyphenyl)-2-heptylsulfanylethyl]imidazole
CID 21402322
1-[3-(2,4-dichlorophenyl)sulfanyloctyl]imidazole
CID 21415098
1-[3-[(2,4-dichlorophenyl)methylsulfanyl]nonyl]imidazole
CID 21415321
1-[2-[(4-chlorophenyl)methylsulfanyl]-2-(3,4-dichlorophenyl)ethyl]imidazole
CID 21402194
1-[2-(2,4-difluorophenyl)-2-nonylsulfanylethyl]imidazole
CID 21402241
1-[2-(3,4-dichlorophenyl)-2-(3,4,5-trichlorophenyl)sulfanylethyl]imidazole
CID 21402409

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dichlorophenyl)-3-octylsulfanylpropyl]imidazole?
The IUPAC name of 1-[3-(3,4-dichlorophenyl)-3-octylsulfanylpropyl]imidazole (CID 21415170) is 1-[3-(3,4-dichlorophenyl)-3-octylsulfanylpropyl]imidazole.
What is the SMILES notation for 1-[3-(3,4-dichlorophenyl)-3-octylsulfanylpropyl]imidazole?
The canonical SMILES for 1-[3-(3,4-dichlorophenyl)-3-octylsulfanylpropyl]imidazole is CCCCCCCCSC(CCn1ccnc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[3-(3,4-dichlorophenyl)-3-octylsulfanylpropyl]imidazole?
The InChIKey is ZTOZKZWUYZQGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28Cl2N2S/c1-2-3-4-5-6-7-14-25-20(10-12-24-13-11-23-16-24)17-8-9-18(21)19(22)15-17/h8-9,11,13,15-16,20H,2-7,10,12,14H2,1H3.
What are the key properties of 1-[3-(3,4-dichlorophenyl)-3-octylsulfanylpropyl]imidazole?
1-[3-(3,4-dichlorophenyl)-3-octylsulfanylpropyl]imidazole has a molecular weight of 399.43 g/mol, XLogP of 7.41, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dichlorophenyl)-3-octylsulfanylpropyl]imidazole is sourced from PubChem (CID 21415170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).