1-(5-methylsulfanyl-2-pyridinyl)propan-1-one

C9H11NOS — CID 68711933

IUPAC1-(5-methylsulfanyl-2-pyridinyl)propan-1-one
SMILESCCC(=O)c1ccc(SC)cn1
InChIInChI=1S/C9H11NOS/c1-3-9(11)8-5-4-7(12-2)6-10-8/h4-6H,3H2,1-2H3
InChIKeyYHCDCRPACTUPPH-UHFFFAOYSA-N
MW181.26 g/mol
LogP2.40
Rot. Bonds3

About 1-(5-methylsulfanyl-2-pyridinyl)propan-1-one

1-(5-methylsulfanyl-2-pyridinyl)propan-1-one (PubChem CID 68711933) has the molecular formula C9H11NOS and a molecular weight of 181.26 g/mol. Its IUPAC name is 1-(5-methylsulfanyl-2-pyridinyl)propan-1-one.

Molecular Properties

Compound Name1-(5-methylsulfanyl-2-pyridinyl)propan-1-one
PubChem CID68711933
Molecular FormulaC9H11NOS
Molecular Weight181.26 g/mol
Exact Mass181.06
IUPAC Name1-(5-methylsulfanyl-2-pyridinyl)propan-1-one
SMILESCCC(=O)c1ccc(SC)cn1
InChIInChI=1S/C9H11NOS/c1-3-9(11)8-5-4-7(12-2)6-10-8/h4-6H,3H2,1-2H3
InChIKeyYHCDCRPACTUPPH-UHFFFAOYSA-N
XLogP2.40
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methylsulfanyl-2-pyridinyl)propan-1-one?
The IUPAC name of 1-(5-methylsulfanyl-2-pyridinyl)propan-1-one (CID 68711933) is 1-(5-methylsulfanyl-2-pyridinyl)propan-1-one.
What is the SMILES notation for 1-(5-methylsulfanyl-2-pyridinyl)propan-1-one?
The canonical SMILES for 1-(5-methylsulfanyl-2-pyridinyl)propan-1-one is CCC(=O)c1ccc(SC)cn1.
What is the InChIKey of 1-(5-methylsulfanyl-2-pyridinyl)propan-1-one?
The InChIKey is YHCDCRPACTUPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NOS/c1-3-9(11)8-5-4-7(12-2)6-10-8/h4-6H,3H2,1-2H3.
What are the key properties of 1-(5-methylsulfanyl-2-pyridinyl)propan-1-one?
1-(5-methylsulfanyl-2-pyridinyl)propan-1-one has a molecular weight of 181.26 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylsulfanyl-2-pyridinyl)propan-1-one is sourced from PubChem (CID 68711933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).