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

C20H28Cl2N2S — CID 21415167

IUPAC1-[3-(3,4-dichlorophenyl)sulfanylundecyl]imidazole
SMILESCCCCCCCCC(CCn1ccnc1)Sc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H28Cl2N2S/c1-2-3-4-5-6-7-8-17(11-13-24-14-12-23-16-24)25-18-9-10-19(21)20(22)15-18/h9-10,12,14-17H,2-8,11,13H2,1H3
InChIKeyXDSOMAXCVBLILZ-UHFFFAOYSA-N
MW399.43 g/mol
LogP7.49
Rot. Bonds12

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

1-[3-(3,4-dichlorophenyl)sulfanylundecyl]imidazole (PubChem CID 21415167) has the molecular formula C20H28Cl2N2S and a molecular weight of 399.43 g/mol. Its IUPAC name is 1-[3-(3,4-dichlorophenyl)sulfanylundecyl]imidazole.

Molecular Properties

Compound Name1-[3-(3,4-dichlorophenyl)sulfanylundecyl]imidazole
PubChem CID21415167
Molecular FormulaC20H28Cl2N2S
Molecular Weight399.43 g/mol
Exact Mass398.14
IUPAC Name1-[3-(3,4-dichlorophenyl)sulfanylundecyl]imidazole
SMILESCCCCCCCCC(CCn1ccnc1)Sc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H28Cl2N2S/c1-2-3-4-5-6-7-8-17(11-13-24-14-12-23-16-24)25-18-9-10-19(21)20(22)15-18/h9-10,12,14-17H,2-8,11,13H2,1H3
InChIKeyXDSOMAXCVBLILZ-UHFFFAOYSA-N
XLogP7.49
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 ≤ 57.49
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)sulfanyloctyl]imidazole
CID 21415098
1-[3-[(2,4-dichlorophenyl)methylsulfanyl]nonyl]imidazole
CID 21415321
1-[2-(4-chlorophenyl)sulfanylheptyl]imidazole
CID 21415296
1-[3-(3,4-dichlorophenyl)-3-octylsulfanylpropyl]imidazole
CID 21415170
1-[2-(3,4-dichlorophenyl)sulfanyl-3-propylsulfanylpropyl]imidazole
CID 54038538
1-(3-heptylsulfanylheptyl)imidazole
CID 21398038
1-[2-[(2,4-dichlorophenyl)methylsulfanyl]decyl]imidazole
CID 21415121
1-[3-(2,4-dichlorophenyl)-3-octylsulfanylpropyl]imidazole
CID 21415180
1-[3-(4-chlorophenyl)sulfanyl-2-(3,4-dichlorophenyl)sulfanylpropyl]imidazole
CID 54282523
1-[2-(3,4-dichlorophenyl)sulfanyl-2-hexoxypropyl]imidazole
CID 54487448
1-[3-(2,4-dichlorophenyl)-3-pentylsulfanylpropyl]imidazole
CID 21415372
1-(2-propylsulfanyldecyl)imidazole
CID 21397909

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dichlorophenyl)sulfanylundecyl]imidazole?
The IUPAC name of 1-[3-(3,4-dichlorophenyl)sulfanylundecyl]imidazole (CID 21415167) is 1-[3-(3,4-dichlorophenyl)sulfanylundecyl]imidazole.
What is the SMILES notation for 1-[3-(3,4-dichlorophenyl)sulfanylundecyl]imidazole?
The canonical SMILES for 1-[3-(3,4-dichlorophenyl)sulfanylundecyl]imidazole is CCCCCCCCC(CCn1ccnc1)Sc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[3-(3,4-dichlorophenyl)sulfanylundecyl]imidazole?
The InChIKey is XDSOMAXCVBLILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28Cl2N2S/c1-2-3-4-5-6-7-8-17(11-13-24-14-12-23-16-24)25-18-9-10-19(21)20(22)15-18/h9-10,12,14-17H,2-8,11,13H2,1H3.
What are the key properties of 1-[3-(3,4-dichlorophenyl)sulfanylundecyl]imidazole?
1-[3-(3,4-dichlorophenyl)sulfanylundecyl]imidazole has a molecular weight of 399.43 g/mol, XLogP of 7.49, 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)sulfanylundecyl]imidazole is sourced from PubChem (CID 21415167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).