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

C19H16Cl2N2S2 — CID 88825112

IUPAC[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-phenylethanedithioate
SMILESS=C(Cc1ccccc1)SC(c1ccc(Cl)cc1)C(Cl)n1ccnc1
InChIInChI=1S/C19H16Cl2N2S2/c20-16-8-6-15(7-9-16)18(19(21)23-11-10-22-13-23)25-17(24)12-14-4-2-1-3-5-14/h1-11,13,18-19H,12H2
InChIKeyZYPSXLFULISOSU-UHFFFAOYSA-N
MW407.39 g/mol
LogP6.32
Rot. Bonds6

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

[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-phenylethanedithioate (PubChem CID 88825112) has the molecular formula C19H16Cl2N2S2 and a molecular weight of 407.39 g/mol. Its IUPAC name is [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-phenylethanedithioate.

Molecular Properties

Compound Name[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-phenylethanedithioate
PubChem CID88825112
Molecular FormulaC19H16Cl2N2S2
Molecular Weight407.39 g/mol
Exact Mass406.01
IUPAC Name[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-phenylethanedithioate
SMILESS=C(Cc1ccccc1)SC(c1ccc(Cl)cc1)C(Cl)n1ccnc1
InChIInChI=1S/C19H16Cl2N2S2/c20-16-8-6-15(7-9-16)18(19(21)23-11-10-22-13-23)25-17(24)12-14-4-2-1-3-5-14/h1-11,13,18-19H,12H2
InChIKeyZYPSXLFULISOSU-UHFFFAOYSA-N
XLogP6.32
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.39
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-(4-chlorophenyl)ethanethioate
CID 88823868
[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] pentanedithioate;nitric acid
CID 88824801
1-[1-chloro-2-(4-chlorophenyl)-2-phenylsulfanylethyl]imidazole
CID 70637358
[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 4-fluorobenzenecarbodithioate
CID 88824377
O-[(4-methylphenyl)methyl] [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanethioate
CID 88824618
O-hexyl [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanethioate
CID 88824541
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
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
[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethoxy]-ethoxymethanethione
CID 88824443
1-[1-(4-chlorophenyl)sulfanyl-2-phenylethyl]imidazole
CID 71324262

Frequently Asked Questions

What is the IUPAC name of [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-phenylethanedithioate?
The IUPAC name of [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-phenylethanedithioate (CID 88825112) is [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-phenylethanedithioate.
What is the SMILES notation for [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-phenylethanedithioate?
The canonical SMILES for [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-phenylethanedithioate is S=C(Cc1ccccc1)SC(c1ccc(Cl)cc1)C(Cl)n1ccnc1.
What is the InChIKey of [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-phenylethanedithioate?
The InChIKey is ZYPSXLFULISOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N2S2/c20-16-8-6-15(7-9-16)18(19(21)23-11-10-22-13-23)25-17(24)12-14-4-2-1-3-5-14/h1-11,13,18-19H,12H2.
What are the key properties of [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-phenylethanedithioate?
[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-phenylethanedithioate has a molecular weight of 407.39 g/mol, XLogP of 6.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-phenylethanedithioate is sourced from PubChem (CID 88825112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).