2-methylsulfonylhexan-3-one

C7H14O3S — CID 114962229

IUPAC2-methylsulfonylhexan-3-one
SMILESCCCC(=O)C(C)S(C)(=O)=O
InChIInChI=1S/C7H14O3S/c1-4-5-7(8)6(2)11(3,9)10/h6H,4-5H2,1-3H3
InChIKeyWSFAITBODLZNAU-UHFFFAOYSA-N
MW178.25 g/mol
LogP0.79
Rot. Bonds4

About 2-methylsulfonylhexan-3-one

2-methylsulfonylhexan-3-one (PubChem CID 114962229) has the molecular formula C7H14O3S and a molecular weight of 178.25 g/mol. Its IUPAC name is 2-methylsulfonylhexan-3-one.

Molecular Properties

Compound Name2-methylsulfonylhexan-3-one
PubChem CID114962229
Molecular FormulaC7H14O3S
Molecular Weight178.25 g/mol
Exact Mass178.07
IUPAC Name2-methylsulfonylhexan-3-one
SMILESCCCC(=O)C(C)S(C)(=O)=O
InChIInChI=1S/C7H14O3S/c1-4-5-7(8)6(2)11(3,9)10/h6H,4-5H2,1-3H3
InChIKeyWSFAITBODLZNAU-UHFFFAOYSA-N
XLogP0.79
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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

ethyl (2S)-2-methylsulfonylpropanoate
CID 93493008
(3R)-2,3-dimethylheptan-4-one
CID 121285503
2,3-dimethylheptan-4-one
CID 19867142
1-anilino-4-methylsulfonylpentan-3-one
CID 67960572
3-oxotetradecane-2-sulfonic acid
CID 175416732
(3R)-3-bromoheptan-4-one
CID 86325268
1-(2-methylpyrazol-3-yl)-4-methylsulfonylpentan-3-one
CID 103024265
1-amino-2-methylhexan-3-one
CID 116564408
(3S)-3-amino-2-methylheptan-4-one
CID 88971560
3,4-dimethyloctane-2,5-dione
CID 59801697
3-methyl-4-oxoheptanoic acid
CID 19914762
3-amino-2-methylheptan-4-one;hydrochloride
CID 163199356

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonylhexan-3-one?
The IUPAC name of 2-methylsulfonylhexan-3-one (CID 114962229) is 2-methylsulfonylhexan-3-one.
What is the SMILES notation for 2-methylsulfonylhexan-3-one?
The canonical SMILES for 2-methylsulfonylhexan-3-one is CCCC(=O)C(C)S(C)(=O)=O.
What is the InChIKey of 2-methylsulfonylhexan-3-one?
The InChIKey is WSFAITBODLZNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3S/c1-4-5-7(8)6(2)11(3,9)10/h6H,4-5H2,1-3H3.
What are the key properties of 2-methylsulfonylhexan-3-one?
2-methylsulfonylhexan-3-one has a molecular weight of 178.25 g/mol, XLogP of 0.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonylhexan-3-one is sourced from PubChem (CID 114962229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).