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

C17H22Cl2N2S — CID 21415098

IUPAC1-[3-(2,4-dichlorophenyl)sulfanyloctyl]imidazole
SMILESCCCCCC(CCn1ccnc1)Sc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H22Cl2N2S/c1-2-3-4-5-15(8-10-21-11-9-20-13-21)22-17-7-6-14(18)12-16(17)19/h6-7,9,11-13,15H,2-5,8,10H2,1H3
InChIKeyWWUVCCSXFBPJOV-UHFFFAOYSA-N
MW357.35 g/mol
LogP6.32
Rot. Bonds9

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

1-[3-(2,4-dichlorophenyl)sulfanyloctyl]imidazole (PubChem CID 21415098) has the molecular formula C17H22Cl2N2S and a molecular weight of 357.35 g/mol. Its IUPAC name is 1-[3-(2,4-dichlorophenyl)sulfanyloctyl]imidazole.

Molecular Properties

Compound Name1-[3-(2,4-dichlorophenyl)sulfanyloctyl]imidazole
PubChem CID21415098
Molecular FormulaC17H22Cl2N2S
Molecular Weight357.35 g/mol
Exact Mass356.09
IUPAC Name1-[3-(2,4-dichlorophenyl)sulfanyloctyl]imidazole
SMILESCCCCCC(CCn1ccnc1)Sc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H22Cl2N2S/c1-2-3-4-5-15(8-10-21-11-9-20-13-21)22-17-7-6-14(18)12-16(17)19/h6-7,9,11-13,15H,2-5,8,10H2,1H3
InChIKeyWWUVCCSXFBPJOV-UHFFFAOYSA-N
XLogP6.32
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 ≤ 56.32
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)methylsulfanyl]nonyl]imidazole
CID 21415321
1-[3-(3,4-dichlorophenyl)sulfanylundecyl]imidazole
CID 21415167
1-[3-(2,4-dichlorophenyl)-3-pentylsulfanylpropyl]imidazole
CID 21415372
1-[3-(2,4-dichlorophenyl)-3-octylsulfanylpropyl]imidazole
CID 21415180
1-[2-[(2,4-dichlorophenyl)methylsulfanyl]decyl]imidazole
CID 21415121
1-[2-(4-chlorophenyl)sulfanylheptyl]imidazole
CID 21415296
1-[2-(2,4-dichlorophenyl)sulfanyl-2-methylhexyl]imidazole
CID 20512684
1-[2,3-bis[(2,4-dichlorophenyl)sulfanyl]propyl]imidazole
CID 21423702
1-(3-heptylsulfanylheptyl)imidazole
CID 21398038
1-[(2,4-dichlorophenyl)methylsulfanyl]-3-imidazol-1-ylpropan-1-ol
CID 20572789
1-[3-(3,4-dichlorophenyl)-3-octylsulfanylpropyl]imidazole
CID 21415170
1-[2-(2,4-dichlorophenyl)-2-propylsulfanylethyl]imidazole
CID 21402411

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,4-dichlorophenyl)sulfanyloctyl]imidazole?
The IUPAC name of 1-[3-(2,4-dichlorophenyl)sulfanyloctyl]imidazole (CID 21415098) is 1-[3-(2,4-dichlorophenyl)sulfanyloctyl]imidazole.
What is the SMILES notation for 1-[3-(2,4-dichlorophenyl)sulfanyloctyl]imidazole?
The canonical SMILES for 1-[3-(2,4-dichlorophenyl)sulfanyloctyl]imidazole is CCCCCC(CCn1ccnc1)Sc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[3-(2,4-dichlorophenyl)sulfanyloctyl]imidazole?
The InChIKey is WWUVCCSXFBPJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl2N2S/c1-2-3-4-5-15(8-10-21-11-9-20-13-21)22-17-7-6-14(18)12-16(17)19/h6-7,9,11-13,15H,2-5,8,10H2,1H3.
What are the key properties of 1-[3-(2,4-dichlorophenyl)sulfanyloctyl]imidazole?
1-[3-(2,4-dichlorophenyl)sulfanyloctyl]imidazole has a molecular weight of 357.35 g/mol, XLogP of 6.32, 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)sulfanyloctyl]imidazole is sourced from PubChem (CID 21415098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).