2,2-dimethyl-6-methylsulfonylhexan-3-one

C9H18O3S — CID 61057918

IUPAC2,2-dimethyl-6-methylsulfonylhexan-3-one
SMILESCC(C)(C)C(=O)CCCS(C)(=O)=O
InChIInChI=1S/C9H18O3S/c1-9(2,3)8(10)6-5-7-13(4,11)12/h5-7H2,1-4H3
InChIKeyHTRYOVCYDRFVSL-UHFFFAOYSA-N
MW206.31 g/mol
LogP1.43
Rot. Bonds4

About 2,2-dimethyl-6-methylsulfonylhexan-3-one

2,2-dimethyl-6-methylsulfonylhexan-3-one (PubChem CID 61057918) has the molecular formula C9H18O3S and a molecular weight of 206.31 g/mol. Its IUPAC name is 2,2-dimethyl-6-methylsulfonylhexan-3-one.

Molecular Properties

Compound Name2,2-dimethyl-6-methylsulfonylhexan-3-one
PubChem CID61057918
Molecular FormulaC9H18O3S
Molecular Weight206.31 g/mol
Exact Mass206.10
IUPAC Name2,2-dimethyl-6-methylsulfonylhexan-3-one
SMILESCC(C)(C)C(=O)CCCS(C)(=O)=O
InChIInChI=1S/C9H18O3S/c1-9(2,3)8(10)6-5-7-13(4,11)12/h5-7H2,1-4H3
InChIKeyHTRYOVCYDRFVSL-UHFFFAOYSA-N
XLogP1.43
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 ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-amino-6,6-dimethyl-1-methylsulfonylheptan-4-one
CID 116611382
6-(5,5-dimethyl-4-oxohexoxy)-2,2-dimethylhexan-3-one
CID 148963643
17,17-dimethyl-16-oxooctadecanoic acid
CID 139546409
4,4-dimethyl-1-propan-2-ylsulfonylpentan-3-one
CID 167554026
1-[tert-butyl(2-methylsulfonylethyl)amino]-3,3-dimethylbutan-2-one
CID 129036793
(E)-7-methylsulfonylhept-2-en-4-one
CID 103453236
6-methyl-1-methylsulfonylheptan-4-one
CID 63192162
2-methyl-7-methylsulfonylhept-2-en-4-one
CID 103455452
7-methyl-1-methylsulfonyloctan-4-one
CID 63192440
1-(dimethylamino)-6-methylsulfonylhexan-3-one
CID 115345724
N,7,7-trimethyl-6-oxooctanamide
CID 149454970
7-methoxy-2,2-dimethylheptan-3-one
CID 58592140

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-methylsulfonylhexan-3-one?
The IUPAC name of 2,2-dimethyl-6-methylsulfonylhexan-3-one (CID 61057918) is 2,2-dimethyl-6-methylsulfonylhexan-3-one.
What is the SMILES notation for 2,2-dimethyl-6-methylsulfonylhexan-3-one?
The canonical SMILES for 2,2-dimethyl-6-methylsulfonylhexan-3-one is CC(C)(C)C(=O)CCCS(C)(=O)=O.
What is the InChIKey of 2,2-dimethyl-6-methylsulfonylhexan-3-one?
The InChIKey is HTRYOVCYDRFVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3S/c1-9(2,3)8(10)6-5-7-13(4,11)12/h5-7H2,1-4H3.
What are the key properties of 2,2-dimethyl-6-methylsulfonylhexan-3-one?
2,2-dimethyl-6-methylsulfonylhexan-3-one has a molecular weight of 206.31 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-methylsulfonylhexan-3-one is sourced from PubChem (CID 61057918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).