1-(4-methylsulfanylphenyl)-2-pyrazin-2-ylethanone

C13H12N2OS — CID 116832739

IUPAC1-(4-methylsulfanylphenyl)-2-pyrazin-2-ylethanone
SMILESCSc1ccc(C(=O)Cc2cnccn2)cc1
InChIInChI=1S/C13H12N2OS/c1-17-12-4-2-10(3-5-12)13(16)8-11-9-14-6-7-15-11/h2-7,9H,8H2,1H3
InChIKeyWLHFYFPJVVUETB-UHFFFAOYSA-N
MW244.32 g/mol
LogP2.62
Rot. Bonds4

About 1-(4-methylsulfanylphenyl)-2-pyrazin-2-ylethanone

1-(4-methylsulfanylphenyl)-2-pyrazin-2-ylethanone (PubChem CID 116832739) has the molecular formula C13H12N2OS and a molecular weight of 244.32 g/mol. Its IUPAC name is 1-(4-methylsulfanylphenyl)-2-pyrazin-2-ylethanone.

Molecular Properties

Compound Name1-(4-methylsulfanylphenyl)-2-pyrazin-2-ylethanone
PubChem CID116832739
Molecular FormulaC13H12N2OS
Molecular Weight244.32 g/mol
Exact Mass244.07
IUPAC Name1-(4-methylsulfanylphenyl)-2-pyrazin-2-ylethanone
SMILESCSc1ccc(C(=O)Cc2cnccn2)cc1
InChIInChI=1S/C13H12N2OS/c1-17-12-4-2-10(3-5-12)13(16)8-11-9-14-6-7-15-11/h2-7,9H,8H2,1H3
InChIKeyWLHFYFPJVVUETB-UHFFFAOYSA-N
XLogP2.62
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methylsulfanylphenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone
CID 114975739
2-(1-methylimidazol-2-yl)-1-(4-methylsulfanylphenyl)ethanone
CID 12049984
1,4-di(pyrazin-2-yl)butane-2,3-dione
CID 57316761
2-pyrazin-2-ylacetic acid
CID 19797048
2-pyrazin-2-yl-1-pyridin-2-ylethanone
CID 3739313
3-(4-methylsulfanylphenyl)-3-oxopropanenitrile
CID 79214701
2-(4-ethylphenyl)-1-(4-methylsulfanylphenyl)ethanone
CID 114963469
1,9-bis(4-methylsulfanylphenyl)nonane-1,9-dione
CID 18183648
2-(5-ethylthiophen-2-yl)-1-(4-methylsulfanylphenyl)ethanone
CID 114967820
1-(6-methyl-1,3-benzodioxol-5-yl)-2-pyrazin-2-ylethanone
CID 116832767
2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(4-methylsulfanylphenyl)ethanone
CID 115789519
2-(1-methylimidazol-2-yl)sulfanyl-1-(4-methylsulfanylphenyl)ethanone
CID 43412452

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfanylphenyl)-2-pyrazin-2-ylethanone?
The IUPAC name of 1-(4-methylsulfanylphenyl)-2-pyrazin-2-ylethanone (CID 116832739) is 1-(4-methylsulfanylphenyl)-2-pyrazin-2-ylethanone.
What is the SMILES notation for 1-(4-methylsulfanylphenyl)-2-pyrazin-2-ylethanone?
The canonical SMILES for 1-(4-methylsulfanylphenyl)-2-pyrazin-2-ylethanone is CSc1ccc(C(=O)Cc2cnccn2)cc1.
What is the InChIKey of 1-(4-methylsulfanylphenyl)-2-pyrazin-2-ylethanone?
The InChIKey is WLHFYFPJVVUETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2OS/c1-17-12-4-2-10(3-5-12)13(16)8-11-9-14-6-7-15-11/h2-7,9H,8H2,1H3.
What are the key properties of 1-(4-methylsulfanylphenyl)-2-pyrazin-2-ylethanone?
1-(4-methylsulfanylphenyl)-2-pyrazin-2-ylethanone has a molecular weight of 244.32 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanylphenyl)-2-pyrazin-2-ylethanone is sourced from PubChem (CID 116832739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).