4-[2-(2-methylsulfanylethylsulfonyl)ethoxy]butan-2-one

C9H18O4S2 — CID 90450892

IUPAC4-[2-(2-methylsulfanylethylsulfonyl)ethoxy]butan-2-one
SMILESCSCCS(=O)(=O)CCOCCC(C)=O
InChIInChI=1S/C9H18O4S2/c1-9(10)3-4-13-5-7-15(11,12)8-6-14-2/h3-8H2,1-2H3
InChIKeySQGOFCBGAMDGMY-UHFFFAOYSA-N
MW254.37 g/mol
LogP0.76
Rot. Bonds9

About 4-[2-(2-methylsulfanylethylsulfonyl)ethoxy]butan-2-one

4-[2-(2-methylsulfanylethylsulfonyl)ethoxy]butan-2-one (PubChem CID 90450892) has the molecular formula C9H18O4S2 and a molecular weight of 254.37 g/mol. Its IUPAC name is 4-[2-(2-methylsulfanylethylsulfonyl)ethoxy]butan-2-one.

Molecular Properties

Compound Name4-[2-(2-methylsulfanylethylsulfonyl)ethoxy]butan-2-one
PubChem CID90450892
Molecular FormulaC9H18O4S2
Molecular Weight254.37 g/mol
Exact Mass254.06
IUPAC Name4-[2-(2-methylsulfanylethylsulfonyl)ethoxy]butan-2-one
SMILESCSCCS(=O)(=O)CCOCCC(C)=O
InChIInChI=1S/C9H18O4S2/c1-9(10)3-4-13-5-7-15(11,12)8-6-14-2/h3-8H2,1-2H3
InChIKeySQGOFCBGAMDGMY-UHFFFAOYSA-N
XLogP0.76
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methylsulfanylethylsulfonyl)ethoxy]butan-2-one?
The IUPAC name of 4-[2-(2-methylsulfanylethylsulfonyl)ethoxy]butan-2-one (CID 90450892) is 4-[2-(2-methylsulfanylethylsulfonyl)ethoxy]butan-2-one.
What is the SMILES notation for 4-[2-(2-methylsulfanylethylsulfonyl)ethoxy]butan-2-one?
The canonical SMILES for 4-[2-(2-methylsulfanylethylsulfonyl)ethoxy]butan-2-one is CSCCS(=O)(=O)CCOCCC(C)=O.
What is the InChIKey of 4-[2-(2-methylsulfanylethylsulfonyl)ethoxy]butan-2-one?
The InChIKey is SQGOFCBGAMDGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4S2/c1-9(10)3-4-13-5-7-15(11,12)8-6-14-2/h3-8H2,1-2H3.
What are the key properties of 4-[2-(2-methylsulfanylethylsulfonyl)ethoxy]butan-2-one?
4-[2-(2-methylsulfanylethylsulfonyl)ethoxy]butan-2-one has a molecular weight of 254.37 g/mol, XLogP of 0.76, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methylsulfanylethylsulfonyl)ethoxy]butan-2-one is sourced from PubChem (CID 90450892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).