5-methylsulfonylpentan-2-one

C6H12O3S — CID 59089663

IUPAC5-methylsulfonylpentan-2-one
SMILESCC(=O)CCCS(C)(=O)=O
InChIInChI=1S/C6H12O3S/c1-6(7)4-3-5-10(2,8)9/h3-5H2,1-2H3
InChIKeyNVVKTBLBSAODJD-UHFFFAOYSA-N
MW164.23 g/mol
LogP0.40
Rot. Bonds4

About 5-methylsulfonylpentan-2-one

5-methylsulfonylpentan-2-one (PubChem CID 59089663) has the molecular formula C6H12O3S and a molecular weight of 164.23 g/mol. Its IUPAC name is 5-methylsulfonylpentan-2-one.

Molecular Properties

Compound Name5-methylsulfonylpentan-2-one
PubChem CID59089663
Molecular FormulaC6H12O3S
Molecular Weight164.23 g/mol
Exact Mass164.05
IUPAC Name5-methylsulfonylpentan-2-one
SMILESCC(=O)CCCS(C)(=O)=O
InChIInChI=1S/C6H12O3S/c1-6(7)4-3-5-10(2,8)9/h3-5H2,1-2H3
InChIKeyNVVKTBLBSAODJD-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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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonylpentan-2-one?
The IUPAC name of 5-methylsulfonylpentan-2-one (CID 59089663) is 5-methylsulfonylpentan-2-one.
What is the SMILES notation for 5-methylsulfonylpentan-2-one?
The canonical SMILES for 5-methylsulfonylpentan-2-one is CC(=O)CCCS(C)(=O)=O.
What is the InChIKey of 5-methylsulfonylpentan-2-one?
The InChIKey is NVVKTBLBSAODJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3S/c1-6(7)4-3-5-10(2,8)9/h3-5H2,1-2H3.
What are the key properties of 5-methylsulfonylpentan-2-one?
5-methylsulfonylpentan-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 5-methylsulfonylpentan-2-one is sourced from PubChem (CID 59089663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).