1-propan-2-ylsulfanyl-3-pyridin-3-ylpropan-2-one

C11H15NOS — CID 104735960

IUPAC1-propan-2-ylsulfanyl-3-pyridin-3-ylpropan-2-one
SMILESCC(C)SCC(=O)Cc1cccnc1
InChIInChI=1S/C11H15NOS/c1-9(2)14-8-11(13)6-10-4-3-5-12-7-10/h3-5,7,9H,6,8H2,1-2H3
InChIKeyDAVRGXLGKQWOKD-UHFFFAOYSA-N
MW209.31 g/mol
LogP2.33
Rot. Bonds5

About 1-propan-2-ylsulfanyl-3-pyridin-3-ylpropan-2-one

1-propan-2-ylsulfanyl-3-pyridin-3-ylpropan-2-one (PubChem CID 104735960) has the molecular formula C11H15NOS and a molecular weight of 209.31 g/mol. Its IUPAC name is 1-propan-2-ylsulfanyl-3-pyridin-3-ylpropan-2-one.

Molecular Properties

Compound Name1-propan-2-ylsulfanyl-3-pyridin-3-ylpropan-2-one
PubChem CID104735960
Molecular FormulaC11H15NOS
Molecular Weight209.31 g/mol
Exact Mass209.09
IUPAC Name1-propan-2-ylsulfanyl-3-pyridin-3-ylpropan-2-one
SMILESCC(C)SCC(=O)Cc1cccnc1
InChIInChI=1S/C11H15NOS/c1-9(2)14-8-11(13)6-10-4-3-5-12-7-10/h3-5,7,9H,6,8H2,1-2H3
InChIKeyDAVRGXLGKQWOKD-UHFFFAOYSA-N
XLogP2.33
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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1-pyridin-3-yldecan-2-one
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1-bromo-3-pyridin-3-ylpropan-2-one;hydrobromide
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1-pyridin-3-ylpent-4-yn-2-one
CID 62551536
1-(4-tert-butylphenyl)-3-pyridin-3-ylpropan-2-one
CID 62621034
5-methyl-1-pyridin-3-ylhex-5-en-2-one
CID 114473524
2-(pyridin-3-ylmethylsulfanyl)propanoic acid
CID 24692190
5-hydroxy-1-pyridin-3-ylpentan-2-one
CID 106677611
N-(1-hydroxypropan-2-yl)-2-pyridin-3-ylacetamide
CID 62691061
1-(3,4-dimethylphenyl)-3-pyridin-3-ylpropan-2-one
CID 62551189
CID 66868100
CID 66868100

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-ylsulfanyl-3-pyridin-3-ylpropan-2-one?
The IUPAC name of 1-propan-2-ylsulfanyl-3-pyridin-3-ylpropan-2-one (CID 104735960) is 1-propan-2-ylsulfanyl-3-pyridin-3-ylpropan-2-one.
What is the SMILES notation for 1-propan-2-ylsulfanyl-3-pyridin-3-ylpropan-2-one?
The canonical SMILES for 1-propan-2-ylsulfanyl-3-pyridin-3-ylpropan-2-one is CC(C)SCC(=O)Cc1cccnc1.
What is the InChIKey of 1-propan-2-ylsulfanyl-3-pyridin-3-ylpropan-2-one?
The InChIKey is DAVRGXLGKQWOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NOS/c1-9(2)14-8-11(13)6-10-4-3-5-12-7-10/h3-5,7,9H,6,8H2,1-2H3.
What are the key properties of 1-propan-2-ylsulfanyl-3-pyridin-3-ylpropan-2-one?
1-propan-2-ylsulfanyl-3-pyridin-3-ylpropan-2-one has a molecular weight of 209.31 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-ylsulfanyl-3-pyridin-3-ylpropan-2-one is sourced from PubChem (CID 104735960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).