S-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] octanethioate;oxalic acid

C21H26Cl2N2O5S — CID 90672791

IUPACS-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] octanethioate;oxalic acid
SMILESCCCCCCCC(=O)SC(Cn1ccnc1)c1ccc(Cl)cc1Cl.O=C(O)C(=O)O
InChIInChI=1S/C19H24Cl2N2OS.C2H2O4/c1-2-3-4-5-6-7-19(24)25-18(13-23-11-10-22-14-23)16-9-8-15(20)12-17(16)21;3-1(4)2(5)6/h8-12,14,18H,2-7,13H2,1H3;(H,3,4)(H,5,6)
InChIKeyXMFNMLCSTNAIQD-UHFFFAOYSA-N
MW489.42 g/mol
LogP5.71
Rot. Bonds10

About S-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] octanethioate;oxalic acid

S-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] octanethioate;oxalic acid (PubChem CID 90672791) has the molecular formula C21H26Cl2N2O5S and a molecular weight of 489.42 g/mol. Its IUPAC name is S-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] octanethioate;oxalic acid.

Molecular Properties

Compound NameS-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] octanethioate;oxalic acid
PubChem CID90672791
Molecular FormulaC21H26Cl2N2O5S
Molecular Weight489.42 g/mol
Exact Mass488.09
IUPAC NameS-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] octanethioate;oxalic acid
SMILESCCCCCCCC(=O)SC(Cn1ccnc1)c1ccc(Cl)cc1Cl.O=C(O)C(=O)O
InChIInChI=1S/C19H24Cl2N2OS.C2H2O4/c1-2-3-4-5-6-7-19(24)25-18(13-23-11-10-22-14-23)16-9-8-15(20)12-17(16)21;3-1(4)2(5)6/h8-12,14,18H,2-7,13H2,1H3;(H,3,4)(H,5,6)
InChIKeyXMFNMLCSTNAIQD-UHFFFAOYSA-N
XLogP5.71
TPSA109.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.42
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-hexylsulfanylmethanone
CID 21421010
S-[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] octanethioate
CID 21422336
1-[2-(2,4-dichlorophenyl)-2-propylsulfanylethyl]imidazole
CID 21402411
1-[3-(2,4-dichlorophenyl)-3-octylsulfanylpropyl]imidazole
CID 21415180
[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-[(2,4-dichlorophenyl)methoxysulfanyl]methanone
CID 21421028
1-[3-(2,4-dichlorophenyl)-3-pentylsulfanylpropyl]imidazole
CID 21415372
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-ylethyl]sulfanyl-[(3,4-dichlorophenyl)methoxysulfanyl]methanone
CID 21420968
ethyl 6-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]hexanoate
CID 139779356
[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]-hexoxymethanethione
CID 54137183
(1R)-1-(2,4-dichlorophenyl)-2-imidazol-1-ylethanol
CID 853401

Frequently Asked Questions

What is the IUPAC name of S-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] octanethioate;oxalic acid?
The IUPAC name of S-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] octanethioate;oxalic acid (CID 90672791) is S-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] octanethioate;oxalic acid.
What is the SMILES notation for S-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] octanethioate;oxalic acid?
The canonical SMILES for S-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] octanethioate;oxalic acid is CCCCCCCC(=O)SC(Cn1ccnc1)c1ccc(Cl)cc1Cl.O=C(O)C(=O)O.
What is the InChIKey of S-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] octanethioate;oxalic acid?
The InChIKey is XMFNMLCSTNAIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24Cl2N2OS.C2H2O4/c1-2-3-4-5-6-7-19(24)25-18(13-23-11-10-22-14-23)16-9-8-15(20)12-17(16)21;3-1(4)2(5)6/h8-12,14,18H,2-7,13H2,1H3;(H,3,4)(H,5,6).
What are the key properties of S-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] octanethioate;oxalic acid?
S-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] octanethioate;oxalic acid has a molecular weight of 489.42 g/mol, XLogP of 5.71, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] octanethioate;oxalic acid is sourced from PubChem (CID 90672791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).