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

C19H14Cl4N2OS — CID 21422308

IUPACS-[2-imidazol-1-yl-1-(2,4,6-trichlorophenyl)ethyl] 2-(4-chlorophenyl)ethanethioate
SMILESO=C(Cc1ccc(Cl)cc1)SC(Cn1ccnc1)c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C19H14Cl4N2OS/c20-13-3-1-12(2-4-13)7-18(26)27-17(10-25-6-5-24-11-25)19-15(22)8-14(21)9-16(19)23/h1-6,8-9,11,17H,7,10H2
InChIKeyKHBFPIHNZSSWKR-UHFFFAOYSA-N
MW460.21 g/mol
LogP6.74
Rot. Bonds6

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

S-[2-imidazol-1-yl-1-(2,4,6-trichlorophenyl)ethyl] 2-(4-chlorophenyl)ethanethioate (PubChem CID 21422308) has the molecular formula C19H14Cl4N2OS and a molecular weight of 460.21 g/mol. Its IUPAC name is S-[2-imidazol-1-yl-1-(2,4,6-trichlorophenyl)ethyl] 2-(4-chlorophenyl)ethanethioate.

Molecular Properties

Compound NameS-[2-imidazol-1-yl-1-(2,4,6-trichlorophenyl)ethyl] 2-(4-chlorophenyl)ethanethioate
PubChem CID21422308
Molecular FormulaC19H14Cl4N2OS
Molecular Weight460.21 g/mol
Exact Mass457.96
IUPAC NameS-[2-imidazol-1-yl-1-(2,4,6-trichlorophenyl)ethyl] 2-(4-chlorophenyl)ethanethioate
SMILESO=C(Cc1ccc(Cl)cc1)SC(Cn1ccnc1)c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C19H14Cl4N2OS/c20-13-3-1-12(2-4-13)7-18(26)27-17(10-25-6-5-24-11-25)19-15(22)8-14(21)9-16(19)23/h1-6,8-9,11,17H,7,10H2
InChIKeyKHBFPIHNZSSWKR-UHFFFAOYSA-N
XLogP6.74
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.21
LogP ≤ 56.74
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] ethanethioate
CID 21422331
S-[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2,4-dichlorobenzenecarbothioate
CID 21422277
S-[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] octanethioate
CID 21422336
1-[2-[(4-chlorophenyl)methylsulfanyl]-2-(3,4-dichlorophenyl)ethyl]imidazole
CID 21402194
[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-[(3,4-dichlorophenyl)methoxysulfanyl]methanone
CID 21420968
S-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] octanethioate;oxalic acid
CID 90672791
O-(2,4-dichlorophenyl) [1-(4-chlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanethioate
CID 54050491
[1-(3,4-dichlorophenyl)-2-imidazol-1-ylethyl] 2-(4-chlorophenyl)acetate
CID 21422263
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-[(2,4-dichlorophenyl)methoxysulfanyl]methanone
CID 21421028
[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-hexylsulfanylmethanone
CID 21421010
S-[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-(4-chlorophenyl)ethanethioate
CID 88823868

Frequently Asked Questions

What is the IUPAC name of S-[2-imidazol-1-yl-1-(2,4,6-trichlorophenyl)ethyl] 2-(4-chlorophenyl)ethanethioate?
The IUPAC name of S-[2-imidazol-1-yl-1-(2,4,6-trichlorophenyl)ethyl] 2-(4-chlorophenyl)ethanethioate (CID 21422308) is S-[2-imidazol-1-yl-1-(2,4,6-trichlorophenyl)ethyl] 2-(4-chlorophenyl)ethanethioate.
What is the SMILES notation for S-[2-imidazol-1-yl-1-(2,4,6-trichlorophenyl)ethyl] 2-(4-chlorophenyl)ethanethioate?
The canonical SMILES for S-[2-imidazol-1-yl-1-(2,4,6-trichlorophenyl)ethyl] 2-(4-chlorophenyl)ethanethioate is O=C(Cc1ccc(Cl)cc1)SC(Cn1ccnc1)c1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of S-[2-imidazol-1-yl-1-(2,4,6-trichlorophenyl)ethyl] 2-(4-chlorophenyl)ethanethioate?
The InChIKey is KHBFPIHNZSSWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl4N2OS/c20-13-3-1-12(2-4-13)7-18(26)27-17(10-25-6-5-24-11-25)19-15(22)8-14(21)9-16(19)23/h1-6,8-9,11,17H,7,10H2.
What are the key properties of S-[2-imidazol-1-yl-1-(2,4,6-trichlorophenyl)ethyl] 2-(4-chlorophenyl)ethanethioate?
S-[2-imidazol-1-yl-1-(2,4,6-trichlorophenyl)ethyl] 2-(4-chlorophenyl)ethanethioate has a molecular weight of 460.21 g/mol, XLogP of 6.74, 6 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] 2-(4-chlorophenyl)ethanethioate is sourced from PubChem (CID 21422308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).