4,4-dimethyl-1-methylsulfinylpentan-2-one

C8H16O2S — CID 14489832

IUPAC4,4-dimethyl-1-methylsulfinylpentan-2-one
SMILESCS(=O)CC(=O)CC(C)(C)C
InChIInChI=1S/C8H16O2S/c1-8(2,3)5-7(9)6-11(4)10/h5-6H2,1-4H3
InChIKeyYNBYXFQVEWUZED-UHFFFAOYSA-N
MW176.28 g/mol
LogP1.37
Rot. Bonds3

About 4,4-dimethyl-1-methylsulfinylpentan-2-one

4,4-dimethyl-1-methylsulfinylpentan-2-one (PubChem CID 14489832) has the molecular formula C8H16O2S and a molecular weight of 176.28 g/mol. Its IUPAC name is 4,4-dimethyl-1-methylsulfinylpentan-2-one.

Molecular Properties

Compound Name4,4-dimethyl-1-methylsulfinylpentan-2-one
PubChem CID14489832
Molecular FormulaC8H16O2S
Molecular Weight176.28 g/mol
Exact Mass176.09
IUPAC Name4,4-dimethyl-1-methylsulfinylpentan-2-one
SMILESCS(=O)CC(=O)CC(C)(C)C
InChIInChI=1S/C8H16O2S/c1-8(2,3)5-7(9)6-11(4)10/h5-6H2,1-4H3
InChIKeyYNBYXFQVEWUZED-UHFFFAOYSA-N
XLogP1.37
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methane;2,2,7,7-tetramethyloctan-4-one
CID 160856578
1-amino-4,4-dimethylpentan-2-one
CID 54132585
1-(2,2-dimethylpropylsulfanyl)-4,4-dimethylpentan-2-one
CID 158276182
2,2,14,14-tetramethylpentadecane-4,12-dione
CID 158540576
1-methylsulfinyldecan-2-one
CID 139798392
tert-butyl-(4,4-dimethyl-2-oxopentyl)azanium
CID 2063731
2,6-dimethylheptan-4-one;2,2,6-trimethylheptan-4-one
CID 167674911
1-chloro-6,6-dimethylheptane-2,4-dione
CID 159748375
tris(6,6-dimethyl-2,4-dioxoheptanoate);indium(3+)
CID 174999023
methyl 6,6-dimethyl-4-oxoheptanoate
CID 13350540
1-cyclopropyl-4,4-dimethylpentan-2-one
CID 58286843
1-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]-5,5-dimethylhexan-3-one
CID 176880291

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-methylsulfinylpentan-2-one?
The IUPAC name of 4,4-dimethyl-1-methylsulfinylpentan-2-one (CID 14489832) is 4,4-dimethyl-1-methylsulfinylpentan-2-one.
What is the SMILES notation for 4,4-dimethyl-1-methylsulfinylpentan-2-one?
The canonical SMILES for 4,4-dimethyl-1-methylsulfinylpentan-2-one is CS(=O)CC(=O)CC(C)(C)C.
What is the InChIKey of 4,4-dimethyl-1-methylsulfinylpentan-2-one?
The InChIKey is YNBYXFQVEWUZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2S/c1-8(2,3)5-7(9)6-11(4)10/h5-6H2,1-4H3.
What are the key properties of 4,4-dimethyl-1-methylsulfinylpentan-2-one?
4,4-dimethyl-1-methylsulfinylpentan-2-one has a molecular weight of 176.28 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-methylsulfinylpentan-2-one is sourced from PubChem (CID 14489832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).