2-[3-methyl-2-(methylsulfanylmethyl)phenyl]-1H-imidazole

C12H14N2S — CID 67618070

IUPAC2-[3-methyl-2-(methylsulfanylmethyl)phenyl]-1H-imidazole
SMILESCSCc1c(C)cccc1-c1ncc[nH]1
InChIInChI=1S/C12H14N2S/c1-9-4-3-5-10(11(9)8-15-2)12-13-6-7-14-12/h3-7H,8H2,1-2H3,(H,13,14)
InChIKeyWQYUFQOUFYRSAN-UHFFFAOYSA-N
MW218.33 g/mol
LogP3.25
Rot. Bonds3

About 2-[3-methyl-2-(methylsulfanylmethyl)phenyl]-1H-imidazole

2-[3-methyl-2-(methylsulfanylmethyl)phenyl]-1H-imidazole (PubChem CID 67618070) has the molecular formula C12H14N2S and a molecular weight of 218.33 g/mol. Its IUPAC name is 2-[3-methyl-2-(methylsulfanylmethyl)phenyl]-1H-imidazole.

Molecular Properties

Compound Name2-[3-methyl-2-(methylsulfanylmethyl)phenyl]-1H-imidazole
PubChem CID67618070
Molecular FormulaC12H14N2S
Molecular Weight218.33 g/mol
Exact Mass218.09
IUPAC Name2-[3-methyl-2-(methylsulfanylmethyl)phenyl]-1H-imidazole
SMILESCSCc1c(C)cccc1-c1ncc[nH]1
InChIInChI=1S/C12H14N2S/c1-9-4-3-5-10(11(9)8-15-2)12-13-6-7-14-12/h3-7H,8H2,1-2H3,(H,13,14)
InChIKeyWQYUFQOUFYRSAN-UHFFFAOYSA-N
XLogP3.25
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.33
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-2-(methylsulfanylmethyl)phenyl]-1H-imidazole?
The IUPAC name of 2-[3-methyl-2-(methylsulfanylmethyl)phenyl]-1H-imidazole (CID 67618070) is 2-[3-methyl-2-(methylsulfanylmethyl)phenyl]-1H-imidazole.
What is the SMILES notation for 2-[3-methyl-2-(methylsulfanylmethyl)phenyl]-1H-imidazole?
The canonical SMILES for 2-[3-methyl-2-(methylsulfanylmethyl)phenyl]-1H-imidazole is CSCc1c(C)cccc1-c1ncc[nH]1.
What is the InChIKey of 2-[3-methyl-2-(methylsulfanylmethyl)phenyl]-1H-imidazole?
The InChIKey is WQYUFQOUFYRSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2S/c1-9-4-3-5-10(11(9)8-15-2)12-13-6-7-14-12/h3-7H,8H2,1-2H3,(H,13,14).
What are the key properties of 2-[3-methyl-2-(methylsulfanylmethyl)phenyl]-1H-imidazole?
2-[3-methyl-2-(methylsulfanylmethyl)phenyl]-1H-imidazole has a molecular weight of 218.33 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-2-(methylsulfanylmethyl)phenyl]-1H-imidazole is sourced from PubChem (CID 67618070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).