diethyl 2-(2-acetylsulfanylpropanoyl)propanedioate

C12H18O6S — CID 13490603

IUPACdiethyl 2-(2-acetylsulfanylpropanoyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(=O)C(C)SC(C)=O
InChIInChI=1S/C12H18O6S/c1-5-17-11(15)9(12(16)18-6-2)10(14)7(3)19-8(4)13/h7,9H,5-6H2,1-4H3
InChIKeyUMHROYRCIMRLNK-UHFFFAOYSA-N
MW290.34 g/mol
LogP0.97
Rot. Bonds7

About diethyl 2-(2-acetylsulfanylpropanoyl)propanedioate

diethyl 2-(2-acetylsulfanylpropanoyl)propanedioate (PubChem CID 13490603) has the molecular formula C12H18O6S and a molecular weight of 290.34 g/mol. Its IUPAC name is diethyl 2-(2-acetylsulfanylpropanoyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2-acetylsulfanylpropanoyl)propanedioate
PubChem CID13490603
Molecular FormulaC12H18O6S
Molecular Weight290.34 g/mol
Exact Mass290.08
IUPAC Namediethyl 2-(2-acetylsulfanylpropanoyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(=O)C(C)SC(C)=O
InChIInChI=1S/C12H18O6S/c1-5-17-11(15)9(12(16)18-6-2)10(14)7(3)19-8(4)13/h7,9H,5-6H2,1-4H3
InChIKeyUMHROYRCIMRLNK-UHFFFAOYSA-N
XLogP0.97
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-acetylsulfanylpropanoyl)propanedioate?
The IUPAC name of diethyl 2-(2-acetylsulfanylpropanoyl)propanedioate (CID 13490603) is diethyl 2-(2-acetylsulfanylpropanoyl)propanedioate.
What is the SMILES notation for diethyl 2-(2-acetylsulfanylpropanoyl)propanedioate?
The canonical SMILES for diethyl 2-(2-acetylsulfanylpropanoyl)propanedioate is CCOC(=O)C(C(=O)OCC)C(=O)C(C)SC(C)=O.
What is the InChIKey of diethyl 2-(2-acetylsulfanylpropanoyl)propanedioate?
The InChIKey is UMHROYRCIMRLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O6S/c1-5-17-11(15)9(12(16)18-6-2)10(14)7(3)19-8(4)13/h7,9H,5-6H2,1-4H3.
What are the key properties of diethyl 2-(2-acetylsulfanylpropanoyl)propanedioate?
diethyl 2-(2-acetylsulfanylpropanoyl)propanedioate has a molecular weight of 290.34 g/mol, XLogP of 0.97, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-acetylsulfanylpropanoyl)propanedioate is sourced from PubChem (CID 13490603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).