1-methylsulfinylpentan-2-one

C6H12O2S — CID 64640165

IUPAC1-methylsulfinylpentan-2-one
SMILESCCCC(=O)CS(C)=O
InChIInChI=1S/C6H12O2S/c1-3-4-6(7)5-9(2)8/h3-5H2,1-2H3
InChIKeyNCFYACADHYYZAK-UHFFFAOYSA-N
MW148.23 g/mol
LogP0.73
Rot. Bonds4

About 1-methylsulfinylpentan-2-one

1-methylsulfinylpentan-2-one (PubChem CID 64640165) has the molecular formula C6H12O2S and a molecular weight of 148.23 g/mol. Its IUPAC name is 1-methylsulfinylpentan-2-one.

Molecular Properties

Compound Name1-methylsulfinylpentan-2-one
PubChem CID64640165
Molecular FormulaC6H12O2S
Molecular Weight148.23 g/mol
Exact Mass148.06
IUPAC Name1-methylsulfinylpentan-2-one
SMILESCCCC(=O)CS(C)=O
InChIInChI=1S/C6H12O2S/c1-3-4-6(7)5-9(2)8/h3-5H2,1-2H3
InChIKeyNCFYACADHYYZAK-UHFFFAOYSA-N
XLogP0.73
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.23
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(Methylthio)-2-pentanone
CID 6428938
1Lambda4-thiane-1,4-dione
CID 544260
5-(Methylsulfanyl)pentan-2-one
CID 15733859
3-(Methylthio)penta-2,4-dione
CID 539759
4-Methanesulfonylbutan-2-one
CID 12465788
5-Methylsulfonylpentan-2-one
CID 59089663
3-Methanesulfonylcyclobutan-1-one
CID 125512597
1-Methylsulfinyl-2-propanone
CID 12563373
2-Propanone, 1-(ethylsulfinyl)-
CID 45085426
1lambda4-Thiepane-1,4-dione
CID 122163918
2-(Methanesulfinyl)cyclohexan-1-one
CID 12674322
2-(Methanesulfonyl)cyclopentan-1-one
CID 13128899

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfinylpentan-2-one?
The IUPAC name of 1-methylsulfinylpentan-2-one (CID 64640165) is 1-methylsulfinylpentan-2-one.
What is the SMILES notation for 1-methylsulfinylpentan-2-one?
The canonical SMILES for 1-methylsulfinylpentan-2-one is CCCC(=O)CS(C)=O.
What is the InChIKey of 1-methylsulfinylpentan-2-one?
The InChIKey is NCFYACADHYYZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2S/c1-3-4-6(7)5-9(2)8/h3-5H2,1-2H3.
What are the key properties of 1-methylsulfinylpentan-2-one?
1-methylsulfinylpentan-2-one has a molecular weight of 148.23 g/mol, XLogP of 0.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfinylpentan-2-one is sourced from PubChem (CID 64640165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).