4-[(1,1-dioxothiolan-3-yl)amino]-4-oxobut-2-enoic acid

C8H11NO5S — CID 3564004

IUPAC4-[(1,1-dioxothiolan-3-yl)amino]-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C8H11NO5S/c10-7(1-2-8(11)12)9-6-3-4-15(13,14)5-6/h1-2,6H,3-5H2,(H,9,10)(H,11,12)
InChIKeyVOYVSADGIRQSIM-UHFFFAOYSA-N
MW233.24 g/mol
LogP-1.07
Rot. Bonds3

About 4-[(1,1-dioxothiolan-3-yl)amino]-4-oxobut-2-enoic acid

4-[(1,1-dioxothiolan-3-yl)amino]-4-oxobut-2-enoic acid (PubChem CID 3564004) has the molecular formula C8H11NO5S and a molecular weight of 233.24 g/mol. Its IUPAC name is 4-[(1,1-dioxothiolan-3-yl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(1,1-dioxothiolan-3-yl)amino]-4-oxobut-2-enoic acid
PubChem CID3564004
Molecular FormulaC8H11NO5S
Molecular Weight233.24 g/mol
Exact Mass233.04
IUPAC Name4-[(1,1-dioxothiolan-3-yl)amino]-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C8H11NO5S/c10-7(1-2-8(11)12)9-6-3-4-15(13,14)5-6/h1-2,6H,3-5H2,(H,9,10)(H,11,12)
InChIKeyVOYVSADGIRQSIM-UHFFFAOYSA-N
XLogP-1.07
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.24
LogP ≤ 5-1.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothiolan-3-yl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(1,1-dioxothiolan-3-yl)amino]-4-oxobut-2-enoic acid (CID 3564004) is 4-[(1,1-dioxothiolan-3-yl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(1,1-dioxothiolan-3-yl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(1,1-dioxothiolan-3-yl)amino]-4-oxobut-2-enoic acid is O=C(O)C=CC(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of 4-[(1,1-dioxothiolan-3-yl)amino]-4-oxobut-2-enoic acid?
The InChIKey is VOYVSADGIRQSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO5S/c10-7(1-2-8(11)12)9-6-3-4-15(13,14)5-6/h1-2,6H,3-5H2,(H,9,10)(H,11,12).
What are the key properties of 4-[(1,1-dioxothiolan-3-yl)amino]-4-oxobut-2-enoic acid?
4-[(1,1-dioxothiolan-3-yl)amino]-4-oxobut-2-enoic acid has a molecular weight of 233.24 g/mol, XLogP of -1.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxothiolan-3-yl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 3564004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).