1-methoxy-3-pyridin-4-ylsulfanylpropan-2-one

C9H11NO2S — CID 107508360

IUPAC1-methoxy-3-pyridin-4-ylsulfanylpropan-2-one
SMILESCOCC(=O)CSc1ccncc1
InChIInChI=1S/C9H11NO2S/c1-12-6-8(11)7-13-9-2-4-10-5-3-9/h2-5H,6-7H2,1H3
InChIKeyFFGDYBVDBCPCMS-UHFFFAOYSA-N
MW197.26 g/mol
LogP1.39
Rot. Bonds5

About 1-methoxy-3-pyridin-4-ylsulfanylpropan-2-one

1-methoxy-3-pyridin-4-ylsulfanylpropan-2-one (PubChem CID 107508360) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is 1-methoxy-3-pyridin-4-ylsulfanylpropan-2-one.

Molecular Properties

Compound Name1-methoxy-3-pyridin-4-ylsulfanylpropan-2-one
PubChem CID107508360
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Name1-methoxy-3-pyridin-4-ylsulfanylpropan-2-one
SMILESCOCC(=O)CSc1ccncc1
InChIInChI=1S/C9H11NO2S/c1-12-6-8(11)7-13-9-2-4-10-5-3-9/h2-5H,6-7H2,1H3
InChIKeyFFGDYBVDBCPCMS-UHFFFAOYSA-N
XLogP1.39
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-hydroxy-3-pyridin-4-ylsulfanylpropan-2-one
CID 57118448
N-(2-methoxyethoxy)-2-pyridin-4-ylsulfanylacetamide
CID 79676386
1-methoxy-3-(1-methylpyrazol-4-yl)sulfanylpropan-2-one
CID 107508323
4-(methoxymethylsulfanyl)pyridine
CID 127008965
1-methoxy-3-(4-methylpyrimidin-2-yl)sulfanylpropan-2-one
CID 107508326
3-(3-methoxy-2-oxopropyl)pyrimidin-4-one
CID 107507777
N-(3-hydroxy-2-methylpropyl)-2-pyridin-4-ylsulfanylacetamide
CID 65032260
5-methoxy-2-[(2-pyridin-4-ylsulfanylacetyl)amino]pentanoic acid
CID 81077244
N-(4-acetamidophenyl)-2-pyridin-4-ylsulfanylacetamide
CID 51160435
N-[2-(2-methylprop-2-enoxy)ethyl]-2-pyridin-4-ylsulfanylacetamide
CID 113258479
methyl 6-[(2-pyridin-4-ylsulfanylacetyl)amino]hexanoate
CID 43404633
(2S)-2-[(2-pyridin-4-ylsulfanylacetyl)amino]propanoic acid
CID 61131663

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3-pyridin-4-ylsulfanylpropan-2-one?
The IUPAC name of 1-methoxy-3-pyridin-4-ylsulfanylpropan-2-one (CID 107508360) is 1-methoxy-3-pyridin-4-ylsulfanylpropan-2-one.
What is the SMILES notation for 1-methoxy-3-pyridin-4-ylsulfanylpropan-2-one?
The canonical SMILES for 1-methoxy-3-pyridin-4-ylsulfanylpropan-2-one is COCC(=O)CSc1ccncc1.
What is the InChIKey of 1-methoxy-3-pyridin-4-ylsulfanylpropan-2-one?
The InChIKey is FFGDYBVDBCPCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S/c1-12-6-8(11)7-13-9-2-4-10-5-3-9/h2-5H,6-7H2,1H3.
What are the key properties of 1-methoxy-3-pyridin-4-ylsulfanylpropan-2-one?
1-methoxy-3-pyridin-4-ylsulfanylpropan-2-one has a molecular weight of 197.26 g/mol, XLogP of 1.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-pyridin-4-ylsulfanylpropan-2-one is sourced from PubChem (CID 107508360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).