3-methyl-6-methylsulfonylhexan-2-one

C8H16O3S — CID 63191488

IUPAC3-methyl-6-methylsulfonylhexan-2-one
SMILESCC(=O)C(C)CCCS(C)(=O)=O
InChIInChI=1S/C8H16O3S/c1-7(8(2)9)5-4-6-12(3,10)11/h7H,4-6H2,1-3H3
InChIKeyAMSNHQVAJNMREB-UHFFFAOYSA-N
MW192.28 g/mol
LogP1.04
Rot. Bonds5

About 3-methyl-6-methylsulfonylhexan-2-one

3-methyl-6-methylsulfonylhexan-2-one (PubChem CID 63191488) has the molecular formula C8H16O3S and a molecular weight of 192.28 g/mol. Its IUPAC name is 3-methyl-6-methylsulfonylhexan-2-one.

Molecular Properties

Compound Name3-methyl-6-methylsulfonylhexan-2-one
PubChem CID63191488
Molecular FormulaC8H16O3S
Molecular Weight192.28 g/mol
Exact Mass192.08
IUPAC Name3-methyl-6-methylsulfonylhexan-2-one
SMILESCC(=O)C(C)CCCS(C)(=O)=O
InChIInChI=1S/C8H16O3S/c1-7(8(2)9)5-4-6-12(3,10)11/h7H,4-6H2,1-3H3
InChIKeyAMSNHQVAJNMREB-UHFFFAOYSA-N
XLogP1.04
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 ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-methyl-1-methylsulfonyloctan-4-ol
CID 63192258
2-methyl-5-methylsulfonyl-1-phenylpentan-1-one
CID 104844968
3-methyloctane-2,7-dione
CID 13063377
(3R)-3-methyloctan-2-one
CID 158725350
3-methyloctadecan-2-one
CID 89177698
3-methylundecan-2-one
CID 12634600
3-methyltridecan-2-one
CID 58341645
(3S)-7-chloro-3-methylheptan-2-one
CID 141061105
1-(dimethylamino)-5-methylsulfonylpentan-2-ol
CID 79087206
7-methyl-1-methylsulfonyloctan-4-one
CID 63192440
5-methyl-6-oxoheptane-2-sulfonic acid
CID 164944783
(3S)-7-amino-3-methylheptan-2-one;ethane
CID 145493099

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-methylsulfonylhexan-2-one?
The IUPAC name of 3-methyl-6-methylsulfonylhexan-2-one (CID 63191488) is 3-methyl-6-methylsulfonylhexan-2-one.
What is the SMILES notation for 3-methyl-6-methylsulfonylhexan-2-one?
The canonical SMILES for 3-methyl-6-methylsulfonylhexan-2-one is CC(=O)C(C)CCCS(C)(=O)=O.
What is the InChIKey of 3-methyl-6-methylsulfonylhexan-2-one?
The InChIKey is AMSNHQVAJNMREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3S/c1-7(8(2)9)5-4-6-12(3,10)11/h7H,4-6H2,1-3H3.
What are the key properties of 3-methyl-6-methylsulfonylhexan-2-one?
3-methyl-6-methylsulfonylhexan-2-one has a molecular weight of 192.28 g/mol, XLogP of 1.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-methylsulfonylhexan-2-one is sourced from PubChem (CID 63191488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).