[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-(4-chlorophenyl)-2-sulfanylethanedithioate

C19H16Cl2N2S3 — CID 88823753

IUPAC[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-(4-chlorophenyl)-2-sulfanylethanedithioate
SMILESS=C(SC(Cn1ccnc1)c1ccc(Cl)cc1)C(S)c1ccc(Cl)cc1
InChIInChI=1S/C19H16Cl2N2S3/c20-15-5-1-13(2-6-15)17(11-23-10-9-22-12-23)26-19(25)18(24)14-3-7-16(21)8-4-14/h1-10,12,17-18,24H,11H2
InChIKeyCDRFTJFQZIWLSL-UHFFFAOYSA-N
MW439.46 g/mol
LogP6.66
Rot. Bonds6

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

[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-(4-chlorophenyl)-2-sulfanylethanedithioate (PubChem CID 88823753) has the molecular formula C19H16Cl2N2S3 and a molecular weight of 439.46 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-(4-chlorophenyl)-2-sulfanylethanedithioate.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-(4-chlorophenyl)-2-sulfanylethanedithioate
PubChem CID88823753
Molecular FormulaC19H16Cl2N2S3
Molecular Weight439.46 g/mol
Exact Mass437.99
IUPAC Name[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-(4-chlorophenyl)-2-sulfanylethanedithioate
SMILESS=C(SC(Cn1ccnc1)c1ccc(Cl)cc1)C(S)c1ccc(Cl)cc1
InChIInChI=1S/C19H16Cl2N2S3/c20-15-5-1-13(2-6-15)17(11-23-10-9-22-12-23)26-19(25)18(24)14-3-7-16(21)8-4-14/h1-10,12,17-18,24H,11H2
InChIKeyCDRFTJFQZIWLSL-UHFFFAOYSA-N
XLogP6.66
TPSA17.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.46
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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
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)-2-(4-methylphenyl)sulfanylethyl]imidazole
CID 21402207
1-[2-[(4-chlorophenyl)methylsulfanyl]-2-[4-[(4-chlorophenyl)methylsulfanyl]phenyl]ethyl]imidazole
CID 21402330
1-[2-[(4-chlorophenyl)methylsulfanyl]-2-(3,4-dichlorophenyl)ethyl]imidazole
CID 21402194
S-[2-imidazol-1-yl-1-(2,4,6-trichlorophenyl)ethyl] 2-(4-chlorophenyl)ethanethioate
CID 21422308
1-(4-chlorophenyl)-3-(2,6-dichlorophenyl)-4-imidazol-1-ylbutane-1-thiol
CID 122613849
[1-(3,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-propoxysulfanylmethanone
CID 21420967
S-[2-imidazol-1-yl-1-(2,4,6-trichlorophenyl)ethyl] ethanethioate
CID 21422331
1-[2-(3,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]imidazole
CID 21402379

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-(4-chlorophenyl)-2-sulfanylethanedithioate?
The IUPAC name of [1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-(4-chlorophenyl)-2-sulfanylethanedithioate (CID 88823753) is [1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-(4-chlorophenyl)-2-sulfanylethanedithioate.
What is the SMILES notation for [1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-(4-chlorophenyl)-2-sulfanylethanedithioate?
The canonical SMILES for [1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-(4-chlorophenyl)-2-sulfanylethanedithioate is S=C(SC(Cn1ccnc1)c1ccc(Cl)cc1)C(S)c1ccc(Cl)cc1.
What is the InChIKey of [1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-(4-chlorophenyl)-2-sulfanylethanedithioate?
The InChIKey is CDRFTJFQZIWLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N2S3/c20-15-5-1-13(2-6-15)17(11-23-10-9-22-12-23)26-19(25)18(24)14-3-7-16(21)8-4-14/h1-10,12,17-18,24H,11H2.
What are the key properties of [1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-(4-chlorophenyl)-2-sulfanylethanedithioate?
[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-(4-chlorophenyl)-2-sulfanylethanedithioate has a molecular weight of 439.46 g/mol, XLogP of 6.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-(4-chlorophenyl)-2-sulfanylethanedithioate is sourced from PubChem (CID 88823753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).