1-(2,5-dimethylphenyl)-2-(1H-imidazol-2-ylsulfanyl)ethanone

C13H14N2OS — CID 103705497

IUPAC1-(2,5-dimethylphenyl)-2-(1H-imidazol-2-ylsulfanyl)ethanone
SMILESCc1ccc(C)c(C(=O)CSc2ncc[nH]2)c1
InChIInChI=1S/C13H14N2OS/c1-9-3-4-10(2)11(7-9)12(16)8-17-13-14-5-6-15-13/h3-7H,8H2,1-2H3,(H,14,15)
InChIKeyDFTHVNPZZAYISS-UHFFFAOYSA-N
MW246.33 g/mol
LogP3.00
Rot. Bonds4

About 1-(2,5-dimethylphenyl)-2-(1H-imidazol-2-ylsulfanyl)ethanone

1-(2,5-dimethylphenyl)-2-(1H-imidazol-2-ylsulfanyl)ethanone (PubChem CID 103705497) has the molecular formula C13H14N2OS and a molecular weight of 246.33 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-2-(1H-imidazol-2-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-2-(1H-imidazol-2-ylsulfanyl)ethanone
PubChem CID103705497
Molecular FormulaC13H14N2OS
Molecular Weight246.33 g/mol
Exact Mass246.08
IUPAC Name1-(2,5-dimethylphenyl)-2-(1H-imidazol-2-ylsulfanyl)ethanone
SMILESCc1ccc(C)c(C(=O)CSc2ncc[nH]2)c1
InChIInChI=1S/C13H14N2OS/c1-9-3-4-10(2)11(7-9)12(16)8-17-13-14-5-6-15-13/h3-7H,8H2,1-2H3,(H,14,15)
InChIKeyDFTHVNPZZAYISS-UHFFFAOYSA-N
XLogP3.00
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,5-dimethylphenyl)-2-(1H-imidazol-2-ylsulfanyl)propan-1-one
CID 103705523
1-(2-ethoxyphenyl)-2-(1H-imidazol-2-ylsulfanyl)ethanone
CID 107781155
2-(1H-imidazol-2-ylsulfanyl)-N-[(3-methylphenyl)methyl]acetamide
CID 71995552
1-(2,5-dimethylphenyl)-2-(1-ethyltetrazol-5-yl)sulfanylethanone
CID 863328
2-chloro-1-(2,5-dimethylphenyl)ethanone
CID 2363693
1-(2,5-dimethylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 2615658
1-(2,5-dimethylphenyl)-2-(4-methylquinolin-2-yl)sulfanylethanone
CID 4019313
1-[2-(2,5-dimethylphenyl)-2-oxoethyl]pyrimidin-2-one
CID 61226450
1-(2,4-dimethylphenyl)-2-pyrimidin-4-ylsulfanylethanone
CID 55225547
1-(2,5-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4859006
2-(1H-imidazol-2-ylsulfanylmethyl)prop-2-enoic acid
CID 107778961
2-(1H-benzimidazol-2-ylsulfanyl)-1-(2,4-dimethylphenyl)ethanone
CID 853110

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-2-(1H-imidazol-2-ylsulfanyl)ethanone?
The IUPAC name of 1-(2,5-dimethylphenyl)-2-(1H-imidazol-2-ylsulfanyl)ethanone (CID 103705497) is 1-(2,5-dimethylphenyl)-2-(1H-imidazol-2-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-2-(1H-imidazol-2-ylsulfanyl)ethanone?
The canonical SMILES for 1-(2,5-dimethylphenyl)-2-(1H-imidazol-2-ylsulfanyl)ethanone is Cc1ccc(C)c(C(=O)CSc2ncc[nH]2)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-2-(1H-imidazol-2-ylsulfanyl)ethanone?
The InChIKey is DFTHVNPZZAYISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS/c1-9-3-4-10(2)11(7-9)12(16)8-17-13-14-5-6-15-13/h3-7H,8H2,1-2H3,(H,14,15).
What are the key properties of 1-(2,5-dimethylphenyl)-2-(1H-imidazol-2-ylsulfanyl)ethanone?
1-(2,5-dimethylphenyl)-2-(1H-imidazol-2-ylsulfanyl)ethanone has a molecular weight of 246.33 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-2-(1H-imidazol-2-ylsulfanyl)ethanone is sourced from PubChem (CID 103705497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).