1-(6-methyl-2-methylsulfanyl-3-pyridinyl)ethanone

C9H11NOS — CID 82408197

IUPAC1-(6-methyl-2-methylsulfanyl-3-pyridinyl)ethanone
SMILESCSc1nc(C)ccc1C(C)=O
InChIInChI=1S/C9H11NOS/c1-6-4-5-8(7(2)11)9(10-6)12-3/h4-5H,1-3H3
InChIKeyOHBLKQCDFNWQNA-UHFFFAOYSA-N
MW181.26 g/mol
LogP2.31
Rot. Bonds2

About 1-(6-methyl-2-methylsulfanyl-3-pyridinyl)ethanone

1-(6-methyl-2-methylsulfanyl-3-pyridinyl)ethanone (PubChem CID 82408197) has the molecular formula C9H11NOS and a molecular weight of 181.26 g/mol. Its IUPAC name is 1-(6-methyl-2-methylsulfanyl-3-pyridinyl)ethanone.

Molecular Properties

Compound Name1-(6-methyl-2-methylsulfanyl-3-pyridinyl)ethanone
PubChem CID82408197
Molecular FormulaC9H11NOS
Molecular Weight181.26 g/mol
Exact Mass181.06
IUPAC Name1-(6-methyl-2-methylsulfanyl-3-pyridinyl)ethanone
SMILESCSc1nc(C)ccc1C(C)=O
InChIInChI=1S/C9H11NOS/c1-6-4-5-8(7(2)11)9(10-6)12-3/h4-5H,1-3H3
InChIKeyOHBLKQCDFNWQNA-UHFFFAOYSA-N
XLogP2.31
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(6-methyl-2-methylsulfanyl-3-pyridinyl)ethanone?
The IUPAC name of 1-(6-methyl-2-methylsulfanyl-3-pyridinyl)ethanone (CID 82408197) is 1-(6-methyl-2-methylsulfanyl-3-pyridinyl)ethanone.
What is the SMILES notation for 1-(6-methyl-2-methylsulfanyl-3-pyridinyl)ethanone?
The canonical SMILES for 1-(6-methyl-2-methylsulfanyl-3-pyridinyl)ethanone is CSc1nc(C)ccc1C(C)=O.
What is the InChIKey of 1-(6-methyl-2-methylsulfanyl-3-pyridinyl)ethanone?
The InChIKey is OHBLKQCDFNWQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NOS/c1-6-4-5-8(7(2)11)9(10-6)12-3/h4-5H,1-3H3.
What are the key properties of 1-(6-methyl-2-methylsulfanyl-3-pyridinyl)ethanone?
1-(6-methyl-2-methylsulfanyl-3-pyridinyl)ethanone has a molecular weight of 181.26 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methyl-2-methylsulfanyl-3-pyridinyl)ethanone is sourced from PubChem (CID 82408197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).