1-propylsulfonylpropan-2-one

C6H12O3S — CID 522977

IUPAC1-propylsulfonylpropan-2-one
SMILESCCCS(=O)(=O)CC(C)=O
InChIInChI=1S/C6H12O3S/c1-3-4-10(8,9)5-6(2)7/h3-5H2,1-2H3
InChIKeyGIBVRWNWIPWWSI-UHFFFAOYSA-N
MW164.23 g/mol
LogP0.40
Rot. Bonds4

About 1-propylsulfonylpropan-2-one

1-propylsulfonylpropan-2-one (PubChem CID 522977) has the molecular formula C6H12O3S and a molecular weight of 164.23 g/mol. Its IUPAC name is 1-propylsulfonylpropan-2-one.

Molecular Properties

Compound Name1-propylsulfonylpropan-2-one
PubChem CID522977
Molecular FormulaC6H12O3S
Molecular Weight164.23 g/mol
Exact Mass164.05
IUPAC Name1-propylsulfonylpropan-2-one
SMILESCCCS(=O)(=O)CC(C)=O
InChIInChI=1S/C6H12O3S/c1-3-4-10(8,9)5-6(2)7/h3-5H2,1-2H3
InChIKeyGIBVRWNWIPWWSI-UHFFFAOYSA-N
XLogP0.40
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 193929
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Frequently Asked Questions

What is the IUPAC name of 1-propylsulfonylpropan-2-one?
The IUPAC name of 1-propylsulfonylpropan-2-one (CID 522977) is 1-propylsulfonylpropan-2-one.
What is the SMILES notation for 1-propylsulfonylpropan-2-one?
The canonical SMILES for 1-propylsulfonylpropan-2-one is CCCS(=O)(=O)CC(C)=O.
What is the InChIKey of 1-propylsulfonylpropan-2-one?
The InChIKey is GIBVRWNWIPWWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3S/c1-3-4-10(8,9)5-6(2)7/h3-5H2,1-2H3.
What are the key properties of 1-propylsulfonylpropan-2-one?
1-propylsulfonylpropan-2-one has a molecular weight of 164.23 g/mol, XLogP of 0.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propylsulfonylpropan-2-one is sourced from PubChem (CID 522977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).