1-[3-(4-chlorophenyl)sulfanylpropyl]imidazole

C12H13ClN2S — CID 2924106

IUPAC1-[3-(4-chlorophenyl)sulfanylpropyl]imidazole
SMILESClc1ccc(SCCCn2ccnc2)cc1
InChIInChI=1S/C12H13ClN2S/c13-11-2-4-12(5-3-11)16-9-1-7-15-8-6-14-10-15/h2-6,8,10H,1,7,9H2
InChIKeyKAEYNDMOTDKXMR-UHFFFAOYSA-N
MW252.77 g/mol
LogP3.72
Rot. Bonds5

About 1-[3-(4-chlorophenyl)sulfanylpropyl]imidazole

1-[3-(4-chlorophenyl)sulfanylpropyl]imidazole (PubChem CID 2924106) has the molecular formula C12H13ClN2S and a molecular weight of 252.77 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)sulfanylpropyl]imidazole.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)sulfanylpropyl]imidazole
PubChem CID2924106
Molecular FormulaC12H13ClN2S
Molecular Weight252.77 g/mol
Exact Mass252.05
IUPAC Name1-[3-(4-chlorophenyl)sulfanylpropyl]imidazole
SMILESClc1ccc(SCCCn2ccnc2)cc1
InChIInChI=1S/C12H13ClN2S/c13-11-2-4-12(5-3-11)16-9-1-7-15-8-6-14-10-15/h2-6,8,10H,1,7,9H2
InChIKeyKAEYNDMOTDKXMR-UHFFFAOYSA-N
XLogP3.72
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.77
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[3-(4-chlorophenyl)sulfanylpropyl]imidazole?
The IUPAC name of 1-[3-(4-chlorophenyl)sulfanylpropyl]imidazole (CID 2924106) is 1-[3-(4-chlorophenyl)sulfanylpropyl]imidazole.
What is the SMILES notation for 1-[3-(4-chlorophenyl)sulfanylpropyl]imidazole?
The canonical SMILES for 1-[3-(4-chlorophenyl)sulfanylpropyl]imidazole is Clc1ccc(SCCCn2ccnc2)cc1.
What is the InChIKey of 1-[3-(4-chlorophenyl)sulfanylpropyl]imidazole?
The InChIKey is KAEYNDMOTDKXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2S/c13-11-2-4-12(5-3-11)16-9-1-7-15-8-6-14-10-15/h2-6,8,10H,1,7,9H2.
What are the key properties of 1-[3-(4-chlorophenyl)sulfanylpropyl]imidazole?
1-[3-(4-chlorophenyl)sulfanylpropyl]imidazole has a molecular weight of 252.77 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)sulfanylpropyl]imidazole is sourced from PubChem (CID 2924106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).