S-[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-(4-chlorophenyl)ethanethioate

C19H15Cl3N2OS — CID 88823868

IUPACS-[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-(4-chlorophenyl)ethanethioate
SMILESO=C(Cc1ccc(Cl)cc1)SC(c1ccc(Cl)cc1)C(Cl)n1ccnc1
InChIInChI=1S/C19H15Cl3N2OS/c20-15-5-1-13(2-6-15)11-17(25)26-18(14-3-7-16(21)8-4-14)19(22)24-10-9-23-12-24/h1-10,12,18-19H,11H2
InChIKeyPIJPSOBFXBRJHC-UHFFFAOYSA-N
MW425.77 g/mol
LogP6.17
Rot. Bonds6

About S-[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-(4-chlorophenyl)ethanethioate

S-[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-(4-chlorophenyl)ethanethioate (PubChem CID 88823868) has the molecular formula C19H15Cl3N2OS and a molecular weight of 425.77 g/mol. Its IUPAC name is S-[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-(4-chlorophenyl)ethanethioate.

Molecular Properties

Compound NameS-[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-(4-chlorophenyl)ethanethioate
PubChem CID88823868
Molecular FormulaC19H15Cl3N2OS
Molecular Weight425.77 g/mol
Exact Mass424.00
IUPAC NameS-[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-(4-chlorophenyl)ethanethioate
SMILESO=C(Cc1ccc(Cl)cc1)SC(c1ccc(Cl)cc1)C(Cl)n1ccnc1
InChIInChI=1S/C19H15Cl3N2OS/c20-15-5-1-13(2-6-15)11-17(25)26-18(14-3-7-16(21)8-4-14)19(22)24-10-9-23-12-24/h1-10,12,18-19H,11H2
InChIKeyPIJPSOBFXBRJHC-UHFFFAOYSA-N
XLogP6.17
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.77
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-phenylethanedithioate
CID 88825112
S-[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-sulfanylpropanethioate
CID 88824708
propan-2-yl [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl]sulfanylformate
CID 88823445
O-[(4-methylphenyl)methyl] [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanethioate
CID 88824618
[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] pentanedithioate;nitric acid
CID 88824801
[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 4-fluorobenzenecarbodithioate
CID 88824377
O-hexyl [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanethioate
CID 88824541
1-[1-chloro-2-(4-chlorophenyl)-2-phenylsulfanylethyl]imidazole
CID 70637358
1-[1-chloro-2-(4-chlorophenyl)-2-(3-chlorophenyl)sulfanylethyl]imidazole
CID 70636344
1-[1-chloro-2-(4-chlorophenyl)-2-thiophen-2-ylsulfanylethyl]imidazole
CID 70620777
S-[2-imidazol-1-yl-1-(2,4,6-trichlorophenyl)ethyl] 2-(4-chlorophenyl)ethanethioate
CID 21422308
4-(4-chlorophenyl)-3-imidazol-1-ylbutan-2-one;hydrochloride
CID 67157646

Frequently Asked Questions

What is the IUPAC name of S-[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-(4-chlorophenyl)ethanethioate?
The IUPAC name of S-[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-(4-chlorophenyl)ethanethioate (CID 88823868) is S-[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-(4-chlorophenyl)ethanethioate.
What is the SMILES notation for S-[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-(4-chlorophenyl)ethanethioate?
The canonical SMILES for S-[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-(4-chlorophenyl)ethanethioate is O=C(Cc1ccc(Cl)cc1)SC(c1ccc(Cl)cc1)C(Cl)n1ccnc1.
What is the InChIKey of S-[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-(4-chlorophenyl)ethanethioate?
The InChIKey is PIJPSOBFXBRJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl3N2OS/c20-15-5-1-13(2-6-15)11-17(25)26-18(14-3-7-16(21)8-4-14)19(22)24-10-9-23-12-24/h1-10,12,18-19H,11H2.
What are the key properties of S-[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-(4-chlorophenyl)ethanethioate?
S-[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-(4-chlorophenyl)ethanethioate has a molecular weight of 425.77 g/mol, XLogP of 6.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-(4-chlorophenyl)ethanethioate is sourced from PubChem (CID 88823868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).