S-[2-imidazol-1-yl-1-(2,4,6-trichlorophenyl)ethyl] ethanethioate

C13H11Cl3N2OS — CID 21422331

IUPACS-[2-imidazol-1-yl-1-(2,4,6-trichlorophenyl)ethyl] ethanethioate
SMILESCC(=O)SC(Cn1ccnc1)c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C13H11Cl3N2OS/c1-8(19)20-12(6-18-3-2-17-7-18)13-10(15)4-9(14)5-11(13)16/h2-5,7,12H,6H2,1H3
InChIKeyUFFZYTFUSONGHQ-UHFFFAOYSA-N
MW349.67 g/mol
LogP4.86
Rot. Bonds4

About S-[2-imidazol-1-yl-1-(2,4,6-trichlorophenyl)ethyl] ethanethioate

S-[2-imidazol-1-yl-1-(2,4,6-trichlorophenyl)ethyl] ethanethioate (PubChem CID 21422331) has the molecular formula C13H11Cl3N2OS and a molecular weight of 349.67 g/mol. Its IUPAC name is S-[2-imidazol-1-yl-1-(2,4,6-trichlorophenyl)ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-imidazol-1-yl-1-(2,4,6-trichlorophenyl)ethyl] ethanethioate
PubChem CID21422331
Molecular FormulaC13H11Cl3N2OS
Molecular Weight349.67 g/mol
Exact Mass347.97
IUPAC NameS-[2-imidazol-1-yl-1-(2,4,6-trichlorophenyl)ethyl] ethanethioate
SMILESCC(=O)SC(Cn1ccnc1)c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C13H11Cl3N2OS/c1-8(19)20-12(6-18-3-2-17-7-18)13-10(15)4-9(14)5-11(13)16/h2-5,7,12H,6H2,1H3
InChIKeyUFFZYTFUSONGHQ-UHFFFAOYSA-N
XLogP4.86
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.67
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[2-imidazol-1-yl-1-(2,4,6-trichlorophenyl)ethyl] 2-(4-chlorophenyl)ethanethioate
CID 21422308
S-[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2,4-dichlorobenzenecarbothioate
CID 21422277
[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-hexylsulfanylmethanone
CID 21421010
S-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] octanethioate;oxalic acid
CID 90672791
[1-(3,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-propoxysulfanylmethanone
CID 21420967
[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-[(2,4-dichlorophenyl)methoxysulfanyl]methanone
CID 21421028
1-[2-(2,4-dichlorophenyl)-2-propylsulfanylethyl]imidazole
CID 21402411
S-[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] octanethioate
CID 21422336
[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-[(3,4-dichlorophenyl)methoxysulfanyl]methanone
CID 21420968
S-[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-sulfanylpentanethioate
CID 88823725
O-(2,4-dichlorophenyl) [1-(4-chlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanethioate
CID 54050491
(1R)-1-(2,4-dichlorophenyl)-2-imidazol-1-ylethanol
CID 853401

Frequently Asked Questions

What is the IUPAC name of S-[2-imidazol-1-yl-1-(2,4,6-trichlorophenyl)ethyl] ethanethioate?
The IUPAC name of S-[2-imidazol-1-yl-1-(2,4,6-trichlorophenyl)ethyl] ethanethioate (CID 21422331) is S-[2-imidazol-1-yl-1-(2,4,6-trichlorophenyl)ethyl] ethanethioate.
What is the SMILES notation for S-[2-imidazol-1-yl-1-(2,4,6-trichlorophenyl)ethyl] ethanethioate?
The canonical SMILES for S-[2-imidazol-1-yl-1-(2,4,6-trichlorophenyl)ethyl] ethanethioate is CC(=O)SC(Cn1ccnc1)c1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of S-[2-imidazol-1-yl-1-(2,4,6-trichlorophenyl)ethyl] ethanethioate?
The InChIKey is UFFZYTFUSONGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl3N2OS/c1-8(19)20-12(6-18-3-2-17-7-18)13-10(15)4-9(14)5-11(13)16/h2-5,7,12H,6H2,1H3.
What are the key properties of S-[2-imidazol-1-yl-1-(2,4,6-trichlorophenyl)ethyl] ethanethioate?
S-[2-imidazol-1-yl-1-(2,4,6-trichlorophenyl)ethyl] ethanethioate has a molecular weight of 349.67 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-imidazol-1-yl-1-(2,4,6-trichlorophenyl)ethyl] ethanethioate is sourced from PubChem (CID 21422331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).