(4-chlorophenyl)-[3-methyl-2-(4-methylpentylsulfanyl)imidazol-4-yl]methanone

C17H21ClN2OS — CID 11645731

IUPAC(4-chlorophenyl)-[3-methyl-2-(4-methylpentylsulfanyl)imidazol-4-yl]methanone
SMILESCC(C)CCCSc1ncc(C(=O)c2ccc(Cl)cc2)n1C
InChIInChI=1S/C17H21ClN2OS/c1-12(2)5-4-10-22-17-19-11-15(20(17)3)16(21)13-6-8-14(18)9-7-13/h6-9,11-12H,4-5,10H2,1-3H3
InChIKeyRYGBMLRTJMUJPU-UHFFFAOYSA-N
MW336.89 g/mol
LogP4.83
Rot. Bonds7

About (4-chlorophenyl)-[3-methyl-2-(4-methylpentylsulfanyl)imidazol-4-yl]methanone

(4-chlorophenyl)-[3-methyl-2-(4-methylpentylsulfanyl)imidazol-4-yl]methanone (PubChem CID 11645731) has the molecular formula C17H21ClN2OS and a molecular weight of 336.89 g/mol. Its IUPAC name is (4-chlorophenyl)-[3-methyl-2-(4-methylpentylsulfanyl)imidazol-4-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[3-methyl-2-(4-methylpentylsulfanyl)imidazol-4-yl]methanone
PubChem CID11645731
Molecular FormulaC17H21ClN2OS
Molecular Weight336.89 g/mol
Exact Mass336.11
IUPAC Name(4-chlorophenyl)-[3-methyl-2-(4-methylpentylsulfanyl)imidazol-4-yl]methanone
SMILESCC(C)CCCSc1ncc(C(=O)c2ccc(Cl)cc2)n1C
InChIInChI=1S/C17H21ClN2OS/c1-12(2)5-4-10-22-17-19-11-15(20(17)3)16(21)13-6-8-14(18)9-7-13/h6-9,11-12H,4-5,10H2,1-3H3
InChIKeyRYGBMLRTJMUJPU-UHFFFAOYSA-N
XLogP4.83
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.89
LogP ≤ 54.83
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 (4-chlorophenyl)-[3-methyl-2-(4-methylpentylsulfanyl)imidazol-4-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[3-methyl-2-(4-methylpentylsulfanyl)imidazol-4-yl]methanone (CID 11645731) is (4-chlorophenyl)-[3-methyl-2-(4-methylpentylsulfanyl)imidazol-4-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[3-methyl-2-(4-methylpentylsulfanyl)imidazol-4-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[3-methyl-2-(4-methylpentylsulfanyl)imidazol-4-yl]methanone is CC(C)CCCSc1ncc(C(=O)c2ccc(Cl)cc2)n1C.
What is the InChIKey of (4-chlorophenyl)-[3-methyl-2-(4-methylpentylsulfanyl)imidazol-4-yl]methanone?
The InChIKey is RYGBMLRTJMUJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2OS/c1-12(2)5-4-10-22-17-19-11-15(20(17)3)16(21)13-6-8-14(18)9-7-13/h6-9,11-12H,4-5,10H2,1-3H3.
What are the key properties of (4-chlorophenyl)-[3-methyl-2-(4-methylpentylsulfanyl)imidazol-4-yl]methanone?
(4-chlorophenyl)-[3-methyl-2-(4-methylpentylsulfanyl)imidazol-4-yl]methanone has a molecular weight of 336.89 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[3-methyl-2-(4-methylpentylsulfanyl)imidazol-4-yl]methanone is sourced from PubChem (CID 11645731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).