1-(2-methylsulfonylethylsulfinyl)butan-2-one

C7H14O4S2 — CID 64636614

IUPAC1-(2-methylsulfonylethylsulfinyl)butan-2-one
SMILESCCC(=O)CS(=O)CCS(C)(=O)=O
InChIInChI=1S/C7H14O4S2/c1-3-7(8)6-12(9)4-5-13(2,10)11/h3-6H2,1-2H3
InChIKeyWUVNSPMFVLYYJL-UHFFFAOYSA-N
MW226.32 g/mol
LogP-0.24
Rot. Bonds6

About 1-(2-methylsulfonylethylsulfinyl)butan-2-one

1-(2-methylsulfonylethylsulfinyl)butan-2-one (PubChem CID 64636614) has the molecular formula C7H14O4S2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 1-(2-methylsulfonylethylsulfinyl)butan-2-one.

Molecular Properties

Compound Name1-(2-methylsulfonylethylsulfinyl)butan-2-one
PubChem CID64636614
Molecular FormulaC7H14O4S2
Molecular Weight226.32 g/mol
Exact Mass226.03
IUPAC Name1-(2-methylsulfonylethylsulfinyl)butan-2-one
SMILESCCC(=O)CS(=O)CCS(C)(=O)=O
InChIInChI=1S/C7H14O4S2/c1-3-7(8)6-12(9)4-5-13(2,10)11/h3-6H2,1-2H3
InChIKeyWUVNSPMFVLYYJL-UHFFFAOYSA-N
XLogP-0.24
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 5-0.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfonylethylsulfinyl)butan-2-one?
The IUPAC name of 1-(2-methylsulfonylethylsulfinyl)butan-2-one (CID 64636614) is 1-(2-methylsulfonylethylsulfinyl)butan-2-one.
What is the SMILES notation for 1-(2-methylsulfonylethylsulfinyl)butan-2-one?
The canonical SMILES for 1-(2-methylsulfonylethylsulfinyl)butan-2-one is CCC(=O)CS(=O)CCS(C)(=O)=O.
What is the InChIKey of 1-(2-methylsulfonylethylsulfinyl)butan-2-one?
The InChIKey is WUVNSPMFVLYYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O4S2/c1-3-7(8)6-12(9)4-5-13(2,10)11/h3-6H2,1-2H3.
What are the key properties of 1-(2-methylsulfonylethylsulfinyl)butan-2-one?
1-(2-methylsulfonylethylsulfinyl)butan-2-one has a molecular weight of 226.32 g/mol, XLogP of -0.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfonylethylsulfinyl)butan-2-one is sourced from PubChem (CID 64636614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).