[1-(3,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-propoxysulfanylmethanone

C15H16Cl2N2O2S2 — CID 21420967

IUPAC[1-(3,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-propoxysulfanylmethanone
SMILESCCCOSC(=O)SC(Cn1ccnc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H16Cl2N2O2S2/c1-2-7-21-23-15(20)22-14(9-19-6-5-18-10-19)11-3-4-12(16)13(17)8-11/h3-6,8,10,14H,2,7,9H2,1H3
InChIKeyXZLMBALUGKRZGH-UHFFFAOYSA-N
MW391.35 g/mol
LogP5.86
Rot. Bonds7

About [1-(3,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-propoxysulfanylmethanone

[1-(3,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-propoxysulfanylmethanone (PubChem CID 21420967) has the molecular formula C15H16Cl2N2O2S2 and a molecular weight of 391.35 g/mol. Its IUPAC name is [1-(3,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-propoxysulfanylmethanone.

Molecular Properties

Compound Name[1-(3,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-propoxysulfanylmethanone
PubChem CID21420967
Molecular FormulaC15H16Cl2N2O2S2
Molecular Weight391.35 g/mol
Exact Mass390.00
IUPAC Name[1-(3,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-propoxysulfanylmethanone
SMILESCCCOSC(=O)SC(Cn1ccnc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H16Cl2N2O2S2/c1-2-7-21-23-15(20)22-14(9-19-6-5-18-10-19)11-3-4-12(16)13(17)8-11/h3-6,8,10,14H,2,7,9H2,1H3
InChIKeyXZLMBALUGKRZGH-UHFFFAOYSA-N
XLogP5.86
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.35
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-[(3,4-dichlorophenyl)methoxysulfanyl]methanone
CID 21420968
[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-[(2,4-dichlorophenyl)methoxysulfanyl]methanone
CID 21421028
S-[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] octanethioate
CID 21422336
1-[2-[(4-chlorophenyl)methylsulfanyl]-2-(3,4-dichlorophenyl)ethyl]imidazole
CID 21402194
S-[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-sulfanylpentanethioate
CID 88823725
S-[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2,4-dichlorobenzenecarbothioate
CID 21422277
1-[2-(3,4-dichlorophenyl)-2-(3,4,5-trichlorophenyl)sulfanylethyl]imidazole
CID 21402409
1-[2-(3,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]imidazole
CID 21402379
[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-hexylsulfanylmethanone
CID 21421010
S-[2-imidazol-1-yl-1-(2,4,6-trichlorophenyl)ethyl] ethanethioate
CID 21422331
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

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-propoxysulfanylmethanone?
The IUPAC name of [1-(3,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-propoxysulfanylmethanone (CID 21420967) is [1-(3,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-propoxysulfanylmethanone.
What is the SMILES notation for [1-(3,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-propoxysulfanylmethanone?
The canonical SMILES for [1-(3,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-propoxysulfanylmethanone is CCCOSC(=O)SC(Cn1ccnc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [1-(3,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-propoxysulfanylmethanone?
The InChIKey is XZLMBALUGKRZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2N2O2S2/c1-2-7-21-23-15(20)22-14(9-19-6-5-18-10-19)11-3-4-12(16)13(17)8-11/h3-6,8,10,14H,2,7,9H2,1H3.
What are the key properties of [1-(3,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-propoxysulfanylmethanone?
[1-(3,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-propoxysulfanylmethanone has a molecular weight of 391.35 g/mol, XLogP of 5.86, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-propoxysulfanylmethanone is sourced from PubChem (CID 21420967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).