5-[(4-chloro-2-methylphenyl)methyl]-2-methylsulfanyl-1H-imidazole

C12H13ClN2S — CID 142507858

IUPAC5-[(4-chloro-2-methylphenyl)methyl]-2-methylsulfanyl-1H-imidazole
SMILESCSc1ncc(Cc2ccc(Cl)cc2C)[nH]1
InChIInChI=1S/C12H13ClN2S/c1-8-5-10(13)4-3-9(8)6-11-7-14-12(15-11)16-2/h3-5,7H,6H2,1-2H3,(H,14,15)
InChIKeyVQQVCGXVXSLLNN-UHFFFAOYSA-N
MW252.77 g/mol
LogP3.68
Rot. Bonds3

About 5-[(4-chloro-2-methylphenyl)methyl]-2-methylsulfanyl-1H-imidazole

5-[(4-chloro-2-methylphenyl)methyl]-2-methylsulfanyl-1H-imidazole (PubChem CID 142507858) has the molecular formula C12H13ClN2S and a molecular weight of 252.77 g/mol. Its IUPAC name is 5-[(4-chloro-2-methylphenyl)methyl]-2-methylsulfanyl-1H-imidazole.

Molecular Properties

Compound Name5-[(4-chloro-2-methylphenyl)methyl]-2-methylsulfanyl-1H-imidazole
PubChem CID142507858
Molecular FormulaC12H13ClN2S
Molecular Weight252.77 g/mol
Exact Mass252.05
IUPAC Name5-[(4-chloro-2-methylphenyl)methyl]-2-methylsulfanyl-1H-imidazole
SMILESCSc1ncc(Cc2ccc(Cl)cc2C)[nH]1
InChIInChI=1S/C12H13ClN2S/c1-8-5-10(13)4-3-9(8)6-11-7-14-12(15-11)16-2/h3-5,7H,6H2,1-2H3,(H,14,15)
InChIKeyVQQVCGXVXSLLNN-UHFFFAOYSA-N
XLogP3.68
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.77
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-2-methylphenyl)methyl]-2-methylsulfanyl-1H-imidazole?
The IUPAC name of 5-[(4-chloro-2-methylphenyl)methyl]-2-methylsulfanyl-1H-imidazole (CID 142507858) is 5-[(4-chloro-2-methylphenyl)methyl]-2-methylsulfanyl-1H-imidazole.
What is the SMILES notation for 5-[(4-chloro-2-methylphenyl)methyl]-2-methylsulfanyl-1H-imidazole?
The canonical SMILES for 5-[(4-chloro-2-methylphenyl)methyl]-2-methylsulfanyl-1H-imidazole is CSc1ncc(Cc2ccc(Cl)cc2C)[nH]1.
What is the InChIKey of 5-[(4-chloro-2-methylphenyl)methyl]-2-methylsulfanyl-1H-imidazole?
The InChIKey is VQQVCGXVXSLLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2S/c1-8-5-10(13)4-3-9(8)6-11-7-14-12(15-11)16-2/h3-5,7H,6H2,1-2H3,(H,14,15).
What are the key properties of 5-[(4-chloro-2-methylphenyl)methyl]-2-methylsulfanyl-1H-imidazole?
5-[(4-chloro-2-methylphenyl)methyl]-2-methylsulfanyl-1H-imidazole has a molecular weight of 252.77 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-2-methylphenyl)methyl]-2-methylsulfanyl-1H-imidazole is sourced from PubChem (CID 142507858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).