1-[4-(4-chlorophenyl)sulfanylbutyl]imidazole

C13H15ClN2S — CID 2922879

IUPAC1-[4-(4-chlorophenyl)sulfanylbutyl]imidazole
SMILESClc1ccc(SCCCCn2ccnc2)cc1
InChIInChI=1S/C13H15ClN2S/c14-12-3-5-13(6-4-12)17-10-2-1-8-16-9-7-15-11-16/h3-7,9,11H,1-2,8,10H2
InChIKeyJZLQQVDFFFFVPY-UHFFFAOYSA-N
MW266.80 g/mol
LogP4.11
Rot. Bonds6

About 1-[4-(4-chlorophenyl)sulfanylbutyl]imidazole

1-[4-(4-chlorophenyl)sulfanylbutyl]imidazole (PubChem CID 2922879) has the molecular formula C13H15ClN2S and a molecular weight of 266.80 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)sulfanylbutyl]imidazole.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)sulfanylbutyl]imidazole
PubChem CID2922879
Molecular FormulaC13H15ClN2S
Molecular Weight266.80 g/mol
Exact Mass266.06
IUPAC Name1-[4-(4-chlorophenyl)sulfanylbutyl]imidazole
SMILESClc1ccc(SCCCCn2ccnc2)cc1
InChIInChI=1S/C13H15ClN2S/c14-12-3-5-13(6-4-12)17-10-2-1-8-16-9-7-15-11-16/h3-7,9,11H,1-2,8,10H2
InChIKeyJZLQQVDFFFFVPY-UHFFFAOYSA-N
XLogP4.11
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.80
LogP ≤ 54.11
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-[4-(4-chlorophenyl)sulfanylbutyl]imidazole?
The IUPAC name of 1-[4-(4-chlorophenyl)sulfanylbutyl]imidazole (CID 2922879) is 1-[4-(4-chlorophenyl)sulfanylbutyl]imidazole.
What is the SMILES notation for 1-[4-(4-chlorophenyl)sulfanylbutyl]imidazole?
The canonical SMILES for 1-[4-(4-chlorophenyl)sulfanylbutyl]imidazole is Clc1ccc(SCCCCn2ccnc2)cc1.
What is the InChIKey of 1-[4-(4-chlorophenyl)sulfanylbutyl]imidazole?
The InChIKey is JZLQQVDFFFFVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2S/c14-12-3-5-13(6-4-12)17-10-2-1-8-16-9-7-15-11-16/h3-7,9,11H,1-2,8,10H2.
What are the key properties of 1-[4-(4-chlorophenyl)sulfanylbutyl]imidazole?
1-[4-(4-chlorophenyl)sulfanylbutyl]imidazole has a molecular weight of 266.80 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)sulfanylbutyl]imidazole is sourced from PubChem (CID 2922879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).