5-ethylsulfonylhexan-3-one

C8H16O3S — CID 140915853

IUPAC5-ethylsulfonylhexan-3-one
SMILESCCC(=O)CC(C)S(=O)(=O)CC
InChIInChI=1S/C8H16O3S/c1-4-8(9)6-7(3)12(10,11)5-2/h7H,4-6H2,1-3H3
InChIKeyFOPMVPJDUHPUFE-UHFFFAOYSA-N
MW192.28 g/mol
LogP1.18
Rot. Bonds5

About 5-ethylsulfonylhexan-3-one

5-ethylsulfonylhexan-3-one (PubChem CID 140915853) has the molecular formula C8H16O3S and a molecular weight of 192.28 g/mol. Its IUPAC name is 5-ethylsulfonylhexan-3-one.

Molecular Properties

Compound Name5-ethylsulfonylhexan-3-one
PubChem CID140915853
Molecular FormulaC8H16O3S
Molecular Weight192.28 g/mol
Exact Mass192.08
IUPAC Name5-ethylsulfonylhexan-3-one
SMILESCCC(=O)CC(C)S(=O)(=O)CC
InChIInChI=1S/C8H16O3S/c1-4-8(9)6-7(3)12(10,11)5-2/h7H,4-6H2,1-3H3
InChIKeyFOPMVPJDUHPUFE-UHFFFAOYSA-N
XLogP1.18
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-methylnonane-3,7-dione
CID 58421184
(5R)-5-methylheptan-3-one
CID 6566014
4-methyloctane-3,6-dione
CID 14711976
(3R)-3-aminoheptane-2,5-dione
CID 157124748
5-aminooctan-3-one
CID 116607745
5-propanoylnonane-3,7-dione
CID 58659698
6-ethylsulfonylhept-3-en-2-one
CID 57104895
(E)-6-ethylsulfonylhept-3-en-2-one
CID 23183288
(5S)-5-methyloct-6-en-3-one
CID 91563956
2,6-dimethylheptan-4-one;5-methylheptan-3-one
CID 162014497
5-hydroxy-6-methoxyheptan-3-one
CID 22372350
2-amino-2-ethylsulfonylacetamide
CID 154362595

Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfonylhexan-3-one?
The IUPAC name of 5-ethylsulfonylhexan-3-one (CID 140915853) is 5-ethylsulfonylhexan-3-one.
What is the SMILES notation for 5-ethylsulfonylhexan-3-one?
The canonical SMILES for 5-ethylsulfonylhexan-3-one is CCC(=O)CC(C)S(=O)(=O)CC.
What is the InChIKey of 5-ethylsulfonylhexan-3-one?
The InChIKey is FOPMVPJDUHPUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3S/c1-4-8(9)6-7(3)12(10,11)5-2/h7H,4-6H2,1-3H3.
What are the key properties of 5-ethylsulfonylhexan-3-one?
5-ethylsulfonylhexan-3-one has a molecular weight of 192.28 g/mol, XLogP of 1.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfonylhexan-3-one is sourced from PubChem (CID 140915853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).