diethyl 2-acetylsulfanyl-3-methylbutanedioate

C11H18O5S — CID 22293149

IUPACdiethyl 2-acetylsulfanyl-3-methylbutanedioate
SMILESCCOC(=O)C(C)C(SC(C)=O)C(=O)OCC
InChIInChI=1S/C11H18O5S/c1-5-15-10(13)7(3)9(17-8(4)12)11(14)16-6-2/h7,9H,5-6H2,1-4H3
InChIKeyCFWQYPNCMGEYEO-UHFFFAOYSA-N
MW262.33 g/mol
LogP1.40
Rot. Bonds6

About diethyl 2-acetylsulfanyl-3-methylbutanedioate

diethyl 2-acetylsulfanyl-3-methylbutanedioate (PubChem CID 22293149) has the molecular formula C11H18O5S and a molecular weight of 262.33 g/mol. Its IUPAC name is diethyl 2-acetylsulfanyl-3-methylbutanedioate.

Molecular Properties

Compound Namediethyl 2-acetylsulfanyl-3-methylbutanedioate
PubChem CID22293149
Molecular FormulaC11H18O5S
Molecular Weight262.33 g/mol
Exact Mass262.09
IUPAC Namediethyl 2-acetylsulfanyl-3-methylbutanedioate
SMILESCCOC(=O)C(C)C(SC(C)=O)C(=O)OCC
InChIInChI=1S/C11H18O5S/c1-5-15-10(13)7(3)9(17-8(4)12)11(14)16-6-2/h7,9H,5-6H2,1-4H3
InChIKeyCFWQYPNCMGEYEO-UHFFFAOYSA-N
XLogP1.40
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-acetylsulfanyl-3-methylbutanedioate?
The IUPAC name of diethyl 2-acetylsulfanyl-3-methylbutanedioate (CID 22293149) is diethyl 2-acetylsulfanyl-3-methylbutanedioate.
What is the SMILES notation for diethyl 2-acetylsulfanyl-3-methylbutanedioate?
The canonical SMILES for diethyl 2-acetylsulfanyl-3-methylbutanedioate is CCOC(=O)C(C)C(SC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-acetylsulfanyl-3-methylbutanedioate?
The InChIKey is CFWQYPNCMGEYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O5S/c1-5-15-10(13)7(3)9(17-8(4)12)11(14)16-6-2/h7,9H,5-6H2,1-4H3.
What are the key properties of diethyl 2-acetylsulfanyl-3-methylbutanedioate?
diethyl 2-acetylsulfanyl-3-methylbutanedioate has a molecular weight of 262.33 g/mol, XLogP of 1.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetylsulfanyl-3-methylbutanedioate is sourced from PubChem (CID 22293149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).