2,4-dimethyl-2-methylsulfonylhexan-3-one

C9H18O3S — CID 115787951

IUPAC2,4-dimethyl-2-methylsulfonylhexan-3-one
SMILESCCC(C)C(=O)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C9H18O3S/c1-6-7(2)8(10)9(3,4)13(5,11)12/h7H,6H2,1-5H3
InChIKeyDOFJATOJHLENLS-UHFFFAOYSA-N
MW206.31 g/mol
LogP1.42
Rot. Bonds4

About 2,4-dimethyl-2-methylsulfonylhexan-3-one

2,4-dimethyl-2-methylsulfonylhexan-3-one (PubChem CID 115787951) has the molecular formula C9H18O3S and a molecular weight of 206.31 g/mol. Its IUPAC name is 2,4-dimethyl-2-methylsulfonylhexan-3-one.

Molecular Properties

Compound Name2,4-dimethyl-2-methylsulfonylhexan-3-one
PubChem CID115787951
Molecular FormulaC9H18O3S
Molecular Weight206.31 g/mol
Exact Mass206.10
IUPAC Name2,4-dimethyl-2-methylsulfonylhexan-3-one
SMILESCCC(C)C(=O)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C9H18O3S/c1-6-7(2)8(10)9(3,4)13(5,11)12/h7H,6H2,1-5H3
InChIKeyDOFJATOJHLENLS-UHFFFAOYSA-N
XLogP1.42
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,3-diethyl-5-methylheptan-4-one
CID 13379790
3,5,5,7,7-pentamethyloctan-4-one
CID 91183848
3-iodo-3,5-dimethylheptan-4-one
CID 123424178
2-methyl-N-methylsulfonylbutanamide
CID 18336288
3-ethoxy-3,5-dimethylheptan-4-one
CID 116746837
ethyl 2,2,4-trimethyl-3-oxohexanoate
CID 63717246
2,4-dimethyl-2-pyrrolidin-1-ylhexan-3-one
CID 79444123
(2S)-2-[(2-methyl-2-methylsulfonylpropanoyl)amino]pentanoic acid
CID 107564506
5-ethyl-2-methyl-2-methylsulfonylnonan-3-one
CID 114963651
(2R)-3-hydroxy-2-[(2-methyl-2-methylsulfonylpropanoyl)amino]propanoic acid
CID 80750513
2-methyl-2-methylsulfonylbutane
CID 20813325
3-ethyl-2,2,5-trimethylheptan-4-one
CID 12547655

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-2-methylsulfonylhexan-3-one?
The IUPAC name of 2,4-dimethyl-2-methylsulfonylhexan-3-one (CID 115787951) is 2,4-dimethyl-2-methylsulfonylhexan-3-one.
What is the SMILES notation for 2,4-dimethyl-2-methylsulfonylhexan-3-one?
The canonical SMILES for 2,4-dimethyl-2-methylsulfonylhexan-3-one is CCC(C)C(=O)C(C)(C)S(C)(=O)=O.
What is the InChIKey of 2,4-dimethyl-2-methylsulfonylhexan-3-one?
The InChIKey is DOFJATOJHLENLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3S/c1-6-7(2)8(10)9(3,4)13(5,11)12/h7H,6H2,1-5H3.
What are the key properties of 2,4-dimethyl-2-methylsulfonylhexan-3-one?
2,4-dimethyl-2-methylsulfonylhexan-3-one has a molecular weight of 206.31 g/mol, XLogP of 1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-2-methylsulfonylhexan-3-one is sourced from PubChem (CID 115787951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).