5-(4-chlorophenyl)-1-methyl-2-prop-2-enylsulfanylimidazole

C13H13ClN2S — CID 2747522

IUPAC5-(4-chlorophenyl)-1-methyl-2-prop-2-enylsulfanylimidazole
SMILESC=CCSc1ncc(-c2ccc(Cl)cc2)n1C
InChIInChI=1S/C13H13ClN2S/c1-3-8-17-13-15-9-12(16(13)2)10-4-6-11(14)7-5-10/h3-7,9H,1,8H2,2H3
InChIKeyMZDLFDWFFWQKRA-UHFFFAOYSA-N
MW264.78 g/mol
LogP4.02
Rot. Bonds4

About 5-(4-chlorophenyl)-1-methyl-2-prop-2-enylsulfanylimidazole

5-(4-chlorophenyl)-1-methyl-2-prop-2-enylsulfanylimidazole (PubChem CID 2747522) has the molecular formula C13H13ClN2S and a molecular weight of 264.78 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1-methyl-2-prop-2-enylsulfanylimidazole.

Molecular Properties

Compound Name5-(4-chlorophenyl)-1-methyl-2-prop-2-enylsulfanylimidazole
PubChem CID2747522
Molecular FormulaC13H13ClN2S
Molecular Weight264.78 g/mol
Exact Mass264.05
IUPAC Name5-(4-chlorophenyl)-1-methyl-2-prop-2-enylsulfanylimidazole
SMILESC=CCSc1ncc(-c2ccc(Cl)cc2)n1C
InChIInChI=1S/C13H13ClN2S/c1-3-8-17-13-15-9-12(16(13)2)10-4-6-11(14)7-5-10/h3-7,9H,1,8H2,2H3
InChIKeyMZDLFDWFFWQKRA-UHFFFAOYSA-N
XLogP4.02
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.78
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_5_A(8)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-1-methyl-2-prop-2-enylsulfanylimidazole?
The IUPAC name of 5-(4-chlorophenyl)-1-methyl-2-prop-2-enylsulfanylimidazole (CID 2747522) is 5-(4-chlorophenyl)-1-methyl-2-prop-2-enylsulfanylimidazole.
What is the SMILES notation for 5-(4-chlorophenyl)-1-methyl-2-prop-2-enylsulfanylimidazole?
The canonical SMILES for 5-(4-chlorophenyl)-1-methyl-2-prop-2-enylsulfanylimidazole is C=CCSc1ncc(-c2ccc(Cl)cc2)n1C.
What is the InChIKey of 5-(4-chlorophenyl)-1-methyl-2-prop-2-enylsulfanylimidazole?
The InChIKey is MZDLFDWFFWQKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2S/c1-3-8-17-13-15-9-12(16(13)2)10-4-6-11(14)7-5-10/h3-7,9H,1,8H2,2H3.
What are the key properties of 5-(4-chlorophenyl)-1-methyl-2-prop-2-enylsulfanylimidazole?
5-(4-chlorophenyl)-1-methyl-2-prop-2-enylsulfanylimidazole has a molecular weight of 264.78 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-1-methyl-2-prop-2-enylsulfanylimidazole is sourced from PubChem (CID 2747522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).