1-methylsulfonylpropan-2-one;3-oxobutanenitrile;pentane-2,4-dione

C13H21NO6S — CID 159005059

IUPAC1-methylsulfonylpropan-2-one;3-oxobutanenitrile;pentane-2,4-dione
SMILESCC(=O)CC#N.CC(=O)CC(C)=O.CC(=O)CS(C)(=O)=O
InChIInChI=1S/C5H8O2.C4H5NO.C4H8O3S/c1-4(6)3-5(2)7;1-4(6)2-3-5;1-4(5)3-8(2,6)7/h3H2,1-2H3;2H2,1H3;3H2,1-2H3
InChIKeyJRUWVSQMCVAIRM-UHFFFAOYSA-N
MW319.38 g/mol
LogP0.66
Rot. Bonds5

About 1-methylsulfonylpropan-2-one;3-oxobutanenitrile;pentane-2,4-dione

1-methylsulfonylpropan-2-one;3-oxobutanenitrile;pentane-2,4-dione (PubChem CID 159005059) has the molecular formula C13H21NO6S and a molecular weight of 319.38 g/mol. Its IUPAC name is 1-methylsulfonylpropan-2-one;3-oxobutanenitrile;pentane-2,4-dione.

Molecular Properties

Compound Name1-methylsulfonylpropan-2-one;3-oxobutanenitrile;pentane-2,4-dione
PubChem CID159005059
Molecular FormulaC13H21NO6S
Molecular Weight319.38 g/mol
Exact Mass319.11
IUPAC Name1-methylsulfonylpropan-2-one;3-oxobutanenitrile;pentane-2,4-dione
SMILESCC(=O)CC#N.CC(=O)CC(C)=O.CC(=O)CS(C)(=O)=O
InChIInChI=1S/C5H8O2.C4H5NO.C4H8O3S/c1-4(6)3-5(2)7;1-4(6)2-3-5;1-4(5)3-8(2,6)7/h3H2,1-2H3;2H2,1H3;3H2,1-2H3
InChIKeyJRUWVSQMCVAIRM-UHFFFAOYSA-N
XLogP0.66
TPSA126.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonylpropan-2-one;3-oxobutanenitrile;pentane-2,4-dione?
The IUPAC name of 1-methylsulfonylpropan-2-one;3-oxobutanenitrile;pentane-2,4-dione (CID 159005059) is 1-methylsulfonylpropan-2-one;3-oxobutanenitrile;pentane-2,4-dione.
What is the SMILES notation for 1-methylsulfonylpropan-2-one;3-oxobutanenitrile;pentane-2,4-dione?
The canonical SMILES for 1-methylsulfonylpropan-2-one;3-oxobutanenitrile;pentane-2,4-dione is CC(=O)CC#N.CC(=O)CC(C)=O.CC(=O)CS(C)(=O)=O.
What is the InChIKey of 1-methylsulfonylpropan-2-one;3-oxobutanenitrile;pentane-2,4-dione?
The InChIKey is JRUWVSQMCVAIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2.C4H5NO.C4H8O3S/c1-4(6)3-5(2)7;1-4(6)2-3-5;1-4(5)3-8(2,6)7/h3H2,1-2H3;2H2,1H3;3H2,1-2H3.
What are the key properties of 1-methylsulfonylpropan-2-one;3-oxobutanenitrile;pentane-2,4-dione?
1-methylsulfonylpropan-2-one;3-oxobutanenitrile;pentane-2,4-dione has a molecular weight of 319.38 g/mol, XLogP of 0.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonylpropan-2-one;3-oxobutanenitrile;pentane-2,4-dione is sourced from PubChem (CID 159005059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).