diethyl 2-[(3S)-1,1-dioxothiolan-3-yl]propanedioate

C11H18O6S — CID 7061466

IUPACdiethyl 2-[(3S)-1,1-dioxothiolan-3-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C11H18O6S/c1-3-16-10(12)9(11(13)17-4-2)8-5-6-18(14,15)7-8/h8-9H,3-7H2,1-2H3/t8-/m1/s1
InChIKeyZRZIZOUPRLJLLK-MRVPVSSYSA-N
MW278.33 g/mol
LogP0.16
Rot. Bonds5

About diethyl 2-[(3S)-1,1-dioxothiolan-3-yl]propanedioate

diethyl 2-[(3S)-1,1-dioxothiolan-3-yl]propanedioate (PubChem CID 7061466) has the molecular formula C11H18O6S and a molecular weight of 278.33 g/mol. Its IUPAC name is diethyl 2-[(3S)-1,1-dioxothiolan-3-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(3S)-1,1-dioxothiolan-3-yl]propanedioate
PubChem CID7061466
Molecular FormulaC11H18O6S
Molecular Weight278.33 g/mol
Exact Mass278.08
IUPAC Namediethyl 2-[(3S)-1,1-dioxothiolan-3-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C11H18O6S/c1-3-16-10(12)9(11(13)17-4-2)8-5-6-18(14,15)7-8/h8-9H,3-7H2,1-2H3/t8-/m1/s1
InChIKeyZRZIZOUPRLJLLK-MRVPVSSYSA-N
XLogP0.16
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Diethyl (1,1-dioxidotetrahydrothien-3-yl)malonate
CID 290012
Diethyl 2-{4-[2-ethoxy-1-(ethoxycarbonyl)-2-oxoethyl]-1,1-dioxidotetrahydro-3-thienyl}malonate
CID 3799111
Ethyl 2-(1,1-dioxothiolan-3-yl)-3-oxobutanoate
CID 3113638
tetraethyl 2,2'-((3S,4S)-1,1-dioxidotetrahydrothiophene-3,4-diyl)dimalonate
CID 658020
2-methylpropyl 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 165416229
Diethyl 2-(1,1-dioxothiolan-3-yl)-2-(2-fluoroethyl)propanedioate
CID 103972505
2-(1,1-Dioxothiolan-3-yl)-2-ethoxycarbonyl-4,4-difluorobutanoic acid
CID 103973446
2-(1,1-Dioxothiolan-3-yl)-2-ethoxycarbonyl-4-fluorobutanoic acid
CID 103973450
2-(1,1-Dioxothiolan-3-yl)-2-ethoxycarbonyl-5-fluoropentanoic acid
CID 103973476
Methyl 2-[4-(2-methoxy-2-oxoethyl)-1,1-dioxothiolan-3-yl]acetate
CID 5003631
diethyl dihydro-2,2(3H)-thiophenedicarboxylate
CID 12624304
Diethyl 1,1-dioxothiolane-2,3-dicarboxylate
CID 123598978

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(3S)-1,1-dioxothiolan-3-yl]propanedioate?
The IUPAC name of diethyl 2-[(3S)-1,1-dioxothiolan-3-yl]propanedioate (CID 7061466) is diethyl 2-[(3S)-1,1-dioxothiolan-3-yl]propanedioate.
What is the SMILES notation for diethyl 2-[(3S)-1,1-dioxothiolan-3-yl]propanedioate?
The canonical SMILES for diethyl 2-[(3S)-1,1-dioxothiolan-3-yl]propanedioate is CCOC(=O)C(C(=O)OCC)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of diethyl 2-[(3S)-1,1-dioxothiolan-3-yl]propanedioate?
The InChIKey is ZRZIZOUPRLJLLK-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H18O6S/c1-3-16-10(12)9(11(13)17-4-2)8-5-6-18(14,15)7-8/h8-9H,3-7H2,1-2H3/t8-/m1/s1.
What are the key properties of diethyl 2-[(3S)-1,1-dioxothiolan-3-yl]propanedioate?
diethyl 2-[(3S)-1,1-dioxothiolan-3-yl]propanedioate has a molecular weight of 278.33 g/mol, XLogP of 0.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(3S)-1,1-dioxothiolan-3-yl]propanedioate is sourced from PubChem (CID 7061466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).