diethyl 2-acetylsulfanylpentanedioate

C11H18O5S — CID 15485387

IUPACdiethyl 2-acetylsulfanylpentanedioate
SMILESCCOC(=O)CCC(SC(C)=O)C(=O)OCC
InChIInChI=1S/C11H18O5S/c1-4-15-10(13)7-6-9(17-8(3)12)11(14)16-5-2/h9H,4-7H2,1-3H3
InChIKeyQKPKJOVCSBOBJQ-UHFFFAOYSA-N
MW262.33 g/mol
LogP1.54
Rot. Bonds7

About diethyl 2-acetylsulfanylpentanedioate

diethyl 2-acetylsulfanylpentanedioate (PubChem CID 15485387) has the molecular formula C11H18O5S and a molecular weight of 262.33 g/mol. Its IUPAC name is diethyl 2-acetylsulfanylpentanedioate.

Molecular Properties

Compound Namediethyl 2-acetylsulfanylpentanedioate
PubChem CID15485387
Molecular FormulaC11H18O5S
Molecular Weight262.33 g/mol
Exact Mass262.09
IUPAC Namediethyl 2-acetylsulfanylpentanedioate
SMILESCCOC(=O)CCC(SC(C)=O)C(=O)OCC
InChIInChI=1S/C11H18O5S/c1-4-15-10(13)7-6-9(17-8(3)12)11(14)16-5-2/h9H,4-7H2,1-3H3
InChIKeyQKPKJOVCSBOBJQ-UHFFFAOYSA-N
XLogP1.54
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diethyl 4-iodoheptanedioate
CID 102577942
diethyl (2R)-2-acetylpentanedioate
CID 6993985
diethyl (2S)-2-methylpentanedioate
CID 89120789
diethyl 4-acetylheptanedioate
CID 15669145
ethyl (1,2-13C2)butanoate
CID 157463359
ethyl butanoate
CID 7762
diethyl (4R,5S)-4,5-diaminooctanedioate;dihydrochloride
CID 23545214
[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]azanium chloride
CID 10922646
diethyl 4-(trifluoromethyl)heptanedioate
CID 102090199
acetylene;diethyl 2-aminopentanedioate;methane
CID 174943147
butane-2,3-dione;ethyl butanoate
CID 158568600
ethyl 4,5-dimethylnonanoate
CID 91431397

Frequently Asked Questions

What is the IUPAC name of diethyl 2-acetylsulfanylpentanedioate?
The IUPAC name of diethyl 2-acetylsulfanylpentanedioate (CID 15485387) is diethyl 2-acetylsulfanylpentanedioate.
What is the SMILES notation for diethyl 2-acetylsulfanylpentanedioate?
The canonical SMILES for diethyl 2-acetylsulfanylpentanedioate is CCOC(=O)CCC(SC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-acetylsulfanylpentanedioate?
The InChIKey is QKPKJOVCSBOBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O5S/c1-4-15-10(13)7-6-9(17-8(3)12)11(14)16-5-2/h9H,4-7H2,1-3H3.
What are the key properties of diethyl 2-acetylsulfanylpentanedioate?
diethyl 2-acetylsulfanylpentanedioate has a molecular weight of 262.33 g/mol, XLogP of 1.54, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetylsulfanylpentanedioate is sourced from PubChem (CID 15485387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).