1-methylsulfinylpropan-2-one

C4H8O2S — CID 12563373

IUPAC1-methylsulfinylpropan-2-one
SMILESCC(=O)CS(C)=O
InChIInChI=1S/C4H8O2S/c1-4(5)3-7(2)6/h3H2,1-2H3
InChIKeyWZELJSMUEOMESA-UHFFFAOYSA-N
MW120.17 g/mol
LogP-0.05
Rot. Bonds2

About 1-methylsulfinylpropan-2-one

1-methylsulfinylpropan-2-one (PubChem CID 12563373) has the molecular formula C4H8O2S and a molecular weight of 120.17 g/mol. Its IUPAC name is 1-methylsulfinylpropan-2-one.

Molecular Properties

Compound Name1-methylsulfinylpropan-2-one
PubChem CID12563373
Molecular FormulaC4H8O2S
Molecular Weight120.17 g/mol
Exact Mass120.02
IUPAC Name1-methylsulfinylpropan-2-one
SMILESCC(=O)CS(C)=O
InChIInChI=1S/C4H8O2S/c1-4(5)3-7(2)6/h3H2,1-2H3
InChIKeyWZELJSMUEOMESA-UHFFFAOYSA-N
XLogP-0.05
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.17
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-Methylthio-2-propanone
CID 6430713
1-(Methylsulphonyl)acetone
CID 78695
4-Methanesulfonylbutan-2-one
CID 12465788
s-(2-Oxopropyl) ethanethioate
CID 262718
2-Propanone, 1-(ethylsulfinyl)-
CID 45085426
1-(Propylsulfonyl)propan-2-one
CID 522977
Diacetonylsulfid
CID 12526564
Diacetonylsulfon
CID 21014717
Methylsulfinylmethyl ethyl ketone
CID 22902137
1-[Dimethyl(oxo)-lambda6-sulfanylidene]propan-2-one
CID 58557871
5-Methylsulfinylpentan-2-one
CID 64639566
Ethylsulfonylpropanone
CID 522856

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfinylpropan-2-one?
The IUPAC name of 1-methylsulfinylpropan-2-one (CID 12563373) is 1-methylsulfinylpropan-2-one.
What is the SMILES notation for 1-methylsulfinylpropan-2-one?
The canonical SMILES for 1-methylsulfinylpropan-2-one is CC(=O)CS(C)=O.
What is the InChIKey of 1-methylsulfinylpropan-2-one?
The InChIKey is WZELJSMUEOMESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2S/c1-4(5)3-7(2)6/h3H2,1-2H3.
What are the key properties of 1-methylsulfinylpropan-2-one?
1-methylsulfinylpropan-2-one has a molecular weight of 120.17 g/mol, XLogP of -0.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfinylpropan-2-one is sourced from PubChem (CID 12563373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).