1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]imidazole

C13H15ClN2OS — CID 5151069

IUPAC1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]imidazole
SMILESClc1ccc(SCCOCCn2ccnc2)cc1
InChIInChI=1S/C13H15ClN2OS/c14-12-1-3-13(4-2-12)18-10-9-17-8-7-16-6-5-15-11-16/h1-6,11H,7-10H2
InChIKeyCUFQZGDVJPIWFD-UHFFFAOYSA-N
MW282.80 g/mol
LogP3.35
Rot. Bonds7

About 1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]imidazole

1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]imidazole (PubChem CID 5151069) has the molecular formula C13H15ClN2OS and a molecular weight of 282.80 g/mol. Its IUPAC name is 1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]imidazole.

Molecular Properties

Compound Name1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]imidazole
PubChem CID5151069
Molecular FormulaC13H15ClN2OS
Molecular Weight282.80 g/mol
Exact Mass282.06
IUPAC Name1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]imidazole
SMILESClc1ccc(SCCOCCn2ccnc2)cc1
InChIInChI=1S/C13H15ClN2OS/c14-12-1-3-13(4-2-12)18-10-9-17-8-7-16-6-5-15-11-16/h1-6,11H,7-10H2
InChIKeyCUFQZGDVJPIWFD-UHFFFAOYSA-N
XLogP3.35
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.80
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]imidazole?
The IUPAC name of 1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]imidazole (CID 5151069) is 1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]imidazole.
What is the SMILES notation for 1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]imidazole?
The canonical SMILES for 1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]imidazole is Clc1ccc(SCCOCCn2ccnc2)cc1.
What is the InChIKey of 1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]imidazole?
The InChIKey is CUFQZGDVJPIWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2OS/c14-12-1-3-13(4-2-12)18-10-9-17-8-7-16-6-5-15-11-16/h1-6,11H,7-10H2.
What are the key properties of 1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]imidazole?
1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]imidazole has a molecular weight of 282.80 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]imidazole is sourced from PubChem (CID 5151069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).