ethyl 2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoacetate

C8H13NO5S — CID 3155827

IUPACethyl 2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C8H13NO5S/c1-2-14-8(11)7(10)9-6-3-4-15(12,13)5-6/h6H,2-5H2,1H3,(H,9,10)
InChIKeyYAIIVDUIVIJIQG-UHFFFAOYSA-N
MW235.26 g/mol
LogP-1.15
Rot. Bonds2

About ethyl 2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoacetate

ethyl 2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoacetate (PubChem CID 3155827) has the molecular formula C8H13NO5S and a molecular weight of 235.26 g/mol. Its IUPAC name is ethyl 2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoacetate
PubChem CID3155827
Molecular FormulaC8H13NO5S
Molecular Weight235.26 g/mol
Exact Mass235.05
IUPAC Nameethyl 2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C8H13NO5S/c1-2-14-8(11)7(10)9-6-3-4-15(12,13)5-6/h6H,2-5H2,1H3,(H,9,10)
InChIKeyYAIIVDUIVIJIQG-UHFFFAOYSA-N
XLogP-1.15
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 5-1.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoacetate?
The IUPAC name of ethyl 2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoacetate (CID 3155827) is ethyl 2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoacetate is CCOC(=O)C(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of ethyl 2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoacetate?
The InChIKey is YAIIVDUIVIJIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO5S/c1-2-14-8(11)7(10)9-6-3-4-15(12,13)5-6/h6H,2-5H2,1H3,(H,9,10).
What are the key properties of ethyl 2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoacetate?
ethyl 2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoacetate has a molecular weight of 235.26 g/mol, XLogP of -1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoacetate is sourced from PubChem (CID 3155827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).