2-(1-methylimidazol-2-yl)-1-(4-methylsulfanylphenyl)ethanone

C13H14N2OS — CID 12049984

IUPAC2-(1-methylimidazol-2-yl)-1-(4-methylsulfanylphenyl)ethanone
SMILESCSc1ccc(C(=O)Cc2nccn2C)cc1
InChIInChI=1S/C13H14N2OS/c1-15-8-7-14-13(15)9-12(16)10-3-5-11(17-2)6-4-10/h3-8H,9H2,1-2H3
InChIKeyFVZSAKAFBYMSLF-UHFFFAOYSA-N
MW246.34 g/mol
LogP2.57
Rot. Bonds4

About 2-(1-methylimidazol-2-yl)-1-(4-methylsulfanylphenyl)ethanone

2-(1-methylimidazol-2-yl)-1-(4-methylsulfanylphenyl)ethanone (PubChem CID 12049984) has the molecular formula C13H14N2OS and a molecular weight of 246.34 g/mol. Its IUPAC name is 2-(1-methylimidazol-2-yl)-1-(4-methylsulfanylphenyl)ethanone.

Molecular Properties

Compound Name2-(1-methylimidazol-2-yl)-1-(4-methylsulfanylphenyl)ethanone
PubChem CID12049984
Molecular FormulaC13H14N2OS
Molecular Weight246.34 g/mol
Exact Mass246.08
IUPAC Name2-(1-methylimidazol-2-yl)-1-(4-methylsulfanylphenyl)ethanone
SMILESCSc1ccc(C(=O)Cc2nccn2C)cc1
InChIInChI=1S/C13H14N2OS/c1-15-8-7-14-13(15)9-12(16)10-3-5-11(17-2)6-4-10/h3-8H,9H2,1-2H3
InChIKeyFVZSAKAFBYMSLF-UHFFFAOYSA-N
XLogP2.57
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-methylimidazol-2-yl)sulfanyl-1-(4-methylsulfanylphenyl)ethanone
CID 43412452
2-(1-methylimidazol-2-yl)-1-[4-(trifluoromethyl)phenyl]ethanone
CID 115580311
1-(4-chloro-3-fluorophenyl)-2-(1-methylimidazol-2-yl)ethanone
CID 107996510
2-(1-methylimidazol-2-yl)-1-pyridazin-4-ylethanone
CID 105116274
1-(4-fluoro-3-methoxyphenyl)-2-(1-methylimidazol-2-yl)ethanone
CID 115784488
1-(4-chloro-3-methylphenyl)-2-(1-methylimidazol-2-yl)ethanone
CID 115784448
2-(1-methylimidazol-2-yl)-1-pyridin-2-ylethanone
CID 112731558
1-(4-methylsulfanylphenyl)-2-pyrazin-2-ylethanone
CID 116832739
1-[4-[(1-methylimidazol-2-yl)methyl]phenyl]propan-1-one
CID 79737632
N-[2-(1-methylimidazol-2-yl)ethyl]-4-methylsulfanylaniline
CID 114527448
2-(1-methylimidazol-2-yl)-1-(2-methylpyrimidin-4-yl)ethanone
CID 115529672
1-(4-aminophenyl)-3-(1-methylimidazol-2-yl)propan-1-one
CID 114533179

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylimidazol-2-yl)-1-(4-methylsulfanylphenyl)ethanone?
The IUPAC name of 2-(1-methylimidazol-2-yl)-1-(4-methylsulfanylphenyl)ethanone (CID 12049984) is 2-(1-methylimidazol-2-yl)-1-(4-methylsulfanylphenyl)ethanone.
What is the SMILES notation for 2-(1-methylimidazol-2-yl)-1-(4-methylsulfanylphenyl)ethanone?
The canonical SMILES for 2-(1-methylimidazol-2-yl)-1-(4-methylsulfanylphenyl)ethanone is CSc1ccc(C(=O)Cc2nccn2C)cc1.
What is the InChIKey of 2-(1-methylimidazol-2-yl)-1-(4-methylsulfanylphenyl)ethanone?
The InChIKey is FVZSAKAFBYMSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS/c1-15-8-7-14-13(15)9-12(16)10-3-5-11(17-2)6-4-10/h3-8H,9H2,1-2H3.
What are the key properties of 2-(1-methylimidazol-2-yl)-1-(4-methylsulfanylphenyl)ethanone?
2-(1-methylimidazol-2-yl)-1-(4-methylsulfanylphenyl)ethanone has a molecular weight of 246.34 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylimidazol-2-yl)-1-(4-methylsulfanylphenyl)ethanone is sourced from PubChem (CID 12049984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).