[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-hexylsulfanylmethanone

C18H22Cl2N2OS2 — CID 21421010

IUPAC[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-hexylsulfanylmethanone
SMILESCCCCCCSC(=O)SC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H22Cl2N2OS2/c1-2-3-4-5-10-24-18(23)25-17(12-22-9-8-21-13-22)15-7-6-14(19)11-16(15)20/h6-9,11,13,17H,2-5,10,12H2,1H3
InChIKeyXCNPYRGWIWRQFO-UHFFFAOYSA-N
MW417.43 g/mol
LogP7.10
Rot. Bonds9

About [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-hexylsulfanylmethanone

[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-hexylsulfanylmethanone (PubChem CID 21421010) has the molecular formula C18H22Cl2N2OS2 and a molecular weight of 417.43 g/mol. Its IUPAC name is [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-hexylsulfanylmethanone.

Molecular Properties

Compound Name[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-hexylsulfanylmethanone
PubChem CID21421010
Molecular FormulaC18H22Cl2N2OS2
Molecular Weight417.43 g/mol
Exact Mass416.06
IUPAC Name[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-hexylsulfanylmethanone
SMILESCCCCCCSC(=O)SC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H22Cl2N2OS2/c1-2-3-4-5-10-24-18(23)25-17(12-22-9-8-21-13-22)15-7-6-14(19)11-16(15)20/h6-9,11,13,17H,2-5,10,12H2,1H3
InChIKeyXCNPYRGWIWRQFO-UHFFFAOYSA-N
XLogP7.10
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.43
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] octanethioate;oxalic acid
CID 90672791
1-[2-(2,4-dichlorophenyl)-2-propylsulfanylethyl]imidazole
CID 21402411
1-[3-(2,4-dichlorophenyl)-3-octylsulfanylpropyl]imidazole
CID 21415180
1-[3-(2,4-dichlorophenyl)-3-pentylsulfanylpropyl]imidazole
CID 21415372
[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-[(2,4-dichlorophenyl)methoxysulfanyl]methanone
CID 21421028
[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-[(3,4-dichlorophenyl)methoxysulfanyl]methanone
CID 21420968
S-[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] octanethioate
CID 21422336
1-[2-(2,4-dichlorophenyl)-2-prop-2-ynylsulfanylethyl]imidazole
CID 21402168
bis(1-[2-[(4-chlorophenyl)methylsulfanyl]-2-(2,4-dichlorophenyl)ethyl]imidazole);nitric acid
CID 135290396
[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]-hexoxymethanethione
CID 54137183
(1R)-1-(2,4-dichlorophenyl)-2-imidazol-1-ylethanol
CID 853401
1-[2-(2,4-difluorophenyl)-2-nonylsulfanylethyl]imidazole
CID 21402241

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-hexylsulfanylmethanone?
The IUPAC name of [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-hexylsulfanylmethanone (CID 21421010) is [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-hexylsulfanylmethanone.
What is the SMILES notation for [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-hexylsulfanylmethanone?
The canonical SMILES for [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-hexylsulfanylmethanone is CCCCCCSC(=O)SC(Cn1ccnc1)c1ccc(Cl)cc1Cl.
What is the InChIKey of [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-hexylsulfanylmethanone?
The InChIKey is XCNPYRGWIWRQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2N2OS2/c1-2-3-4-5-10-24-18(23)25-17(12-22-9-8-21-13-22)15-7-6-14(19)11-16(15)20/h6-9,11,13,17H,2-5,10,12H2,1H3.
What are the key properties of [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-hexylsulfanylmethanone?
[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-hexylsulfanylmethanone has a molecular weight of 417.43 g/mol, XLogP of 7.10, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-hexylsulfanylmethanone is sourced from PubChem (CID 21421010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).