ethyl 4-(1,1-dioxothiolan-3-yl)-4-oxobutanoate

C10H16O5S — CID 115337143

IUPACethyl 4-(1,1-dioxothiolan-3-yl)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H16O5S/c1-2-15-10(12)4-3-9(11)8-5-6-16(13,14)7-8/h8H,2-7H2,1H3
InChIKeyVGDBNFFVWHYUHP-UHFFFAOYSA-N
MW248.30 g/mol
LogP0.33
Rot. Bonds5

About ethyl 4-(1,1-dioxothiolan-3-yl)-4-oxobutanoate

ethyl 4-(1,1-dioxothiolan-3-yl)-4-oxobutanoate (PubChem CID 115337143) has the molecular formula C10H16O5S and a molecular weight of 248.30 g/mol. Its IUPAC name is ethyl 4-(1,1-dioxothiolan-3-yl)-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(1,1-dioxothiolan-3-yl)-4-oxobutanoate
PubChem CID115337143
Molecular FormulaC10H16O5S
Molecular Weight248.30 g/mol
Exact Mass248.07
IUPAC Nameethyl 4-(1,1-dioxothiolan-3-yl)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H16O5S/c1-2-15-10(12)4-3-9(11)8-5-6-16(13,14)7-8/h8H,2-7H2,1H3
InChIKeyVGDBNFFVWHYUHP-UHFFFAOYSA-N
XLogP0.33
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(2S)-1,1,3-trioxo-2-propylthiolan-2-yl]acetate
CID 135015792
methyl 2-[(2R)-1,1,3-trioxo-2-propylthiolan-2-yl]acetate
CID 135055432
(1,1-Dioxothiolan-3-yl) 2-(3-methylcyclohexyl)acetate
CID 71865491
dipropan-2-yl (1R,5R,6R,7S)-2,2-dioxo-2lambda6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate
CID 10358502
3-Methylsulfonyl-5,5-dipropyloxolan-2-one
CID 85953732
Sodium 5-methyl-1-(2-methylbutoxy)-1,4-dioxoheptane-2-sulfonate
CID 58908274
5-Methyl-1-(2-methylbutoxy)-1,4-dioxoheptane-2-sulfonic acid
CID 58908275
ethyl (1S,4R,5R,6R)-6-(2-methoxy-2-oxoethyl)-2,2-dioxo-2lambda6-thiabicyclo[3.1.0]hexane-4-carboxylate
CID 71122163
(4S)-3-methylsulfonyl-4-propyloxolan-2-one
CID 146281489
[Methylsulfonyl-(3-oxocyclohexyl)methyl] acetate
CID 150195196
(1,1-Dioxothiolan-3-yl) 2-methylhexanoate
CID 156331040
(4S)-3-methylsulfonyl-4-propyloxolan-2-one;sulfane
CID 157237896

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1,1-dioxothiolan-3-yl)-4-oxobutanoate?
The IUPAC name of ethyl 4-(1,1-dioxothiolan-3-yl)-4-oxobutanoate (CID 115337143) is ethyl 4-(1,1-dioxothiolan-3-yl)-4-oxobutanoate.
What is the SMILES notation for ethyl 4-(1,1-dioxothiolan-3-yl)-4-oxobutanoate?
The canonical SMILES for ethyl 4-(1,1-dioxothiolan-3-yl)-4-oxobutanoate is CCOC(=O)CCC(=O)C1CCS(=O)(=O)C1.
What is the InChIKey of ethyl 4-(1,1-dioxothiolan-3-yl)-4-oxobutanoate?
The InChIKey is VGDBNFFVWHYUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O5S/c1-2-15-10(12)4-3-9(11)8-5-6-16(13,14)7-8/h8H,2-7H2,1H3.
What are the key properties of ethyl 4-(1,1-dioxothiolan-3-yl)-4-oxobutanoate?
ethyl 4-(1,1-dioxothiolan-3-yl)-4-oxobutanoate has a molecular weight of 248.30 g/mol, XLogP of 0.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1,1-dioxothiolan-3-yl)-4-oxobutanoate is sourced from PubChem (CID 115337143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).