1-methylsulfonylhexan-3-one

C7H14O3S — CID 62622093

IUPAC1-methylsulfonylhexan-3-one
SMILESCCCC(=O)CCS(C)(=O)=O
InChIInChI=1S/C7H14O3S/c1-3-4-7(8)5-6-11(2,9)10/h3-6H2,1-2H3
InChIKeyMCLTZUQDMJNVLV-UHFFFAOYSA-N
MW178.25 g/mol
LogP0.79
Rot. Bonds5

About 1-methylsulfonylhexan-3-one

1-methylsulfonylhexan-3-one (PubChem CID 62622093) has the molecular formula C7H14O3S and a molecular weight of 178.25 g/mol. Its IUPAC name is 1-methylsulfonylhexan-3-one.

Molecular Properties

Compound Name1-methylsulfonylhexan-3-one
PubChem CID62622093
Molecular FormulaC7H14O3S
Molecular Weight178.25 g/mol
Exact Mass178.07
IUPAC Name1-methylsulfonylhexan-3-one
SMILESCCCC(=O)CCS(C)(=O)=O
InChIInChI=1S/C7H14O3S/c1-3-4-7(8)5-6-11(2,9)10/h3-6H2,1-2H3
InChIKeyMCLTZUQDMJNVLV-UHFFFAOYSA-N
XLogP0.79
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.25
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(Methylsulphonyl)acetone
CID 78695
2-Methanesulfonylcyclohexan-1-one
CID 12268302
1Lambda6-thiepane-1,1,4-trione
CID 762663
n-Hexasulfonyl-2-propanone
CID 522857
Dihydro-2H-thiopyran-3(4H)-one-1,1-dioxide
CID 11815935
4-Methanesulfonylbutan-2-one
CID 12465788
1Lambda6-thiepane-1,1,3-trione
CID 15620167
3-Methanesulfonylcyclohexan-1-one
CID 64716295
4-(Methylsulfonyl)cyclohexanone
CID 66940668
3-Methanesulfonylcyclobutan-1-one
CID 125512597
5-Oxohexane-1-sulfonyl chloride
CID 132398892
2-Methyl-3-oxothiophane-1-dioxide
CID 193929

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonylhexan-3-one?
The IUPAC name of 1-methylsulfonylhexan-3-one (CID 62622093) is 1-methylsulfonylhexan-3-one.
What is the SMILES notation for 1-methylsulfonylhexan-3-one?
The canonical SMILES for 1-methylsulfonylhexan-3-one is CCCC(=O)CCS(C)(=O)=O.
What is the InChIKey of 1-methylsulfonylhexan-3-one?
The InChIKey is MCLTZUQDMJNVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3S/c1-3-4-7(8)5-6-11(2,9)10/h3-6H2,1-2H3.
What are the key properties of 1-methylsulfonylhexan-3-one?
1-methylsulfonylhexan-3-one has a molecular weight of 178.25 g/mol, XLogP of 0.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonylhexan-3-one is sourced from PubChem (CID 62622093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).