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

C9H15NO4S — CID 103231384

IUPAC4-[(1,1-dioxothiolan-3-yl)amino]-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CNC1CCS(=O)(=O)C1
InChIInChI=1S/C9H15NO4S/c1-7(4-9(11)12)5-10-8-2-3-15(13,14)6-8/h4,8,10H,2-3,5-6H2,1H3,(H,11,12)
InChIKeyPQSSEMBIGYIGKX-UHFFFAOYSA-N
MW233.29 g/mol
LogP-0.21
Rot. Bonds4

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

4-[(1,1-dioxothiolan-3-yl)amino]-3-methylbut-2-enoic acid (PubChem CID 103231384) has the molecular formula C9H15NO4S and a molecular weight of 233.29 g/mol. Its IUPAC name is 4-[(1,1-dioxothiolan-3-yl)amino]-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-[(1,1-dioxothiolan-3-yl)amino]-3-methylbut-2-enoic acid
PubChem CID103231384
Molecular FormulaC9H15NO4S
Molecular Weight233.29 g/mol
Exact Mass233.07
IUPAC Name4-[(1,1-dioxothiolan-3-yl)amino]-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CNC1CCS(=O)(=O)C1
InChIInChI=1S/C9H15NO4S/c1-7(4-9(11)12)5-10-8-2-3-15(13,14)6-8/h4,8,10H,2-3,5-6H2,1H3,(H,11,12)
InChIKeyPQSSEMBIGYIGKX-UHFFFAOYSA-N
XLogP-0.21
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 5-0.21
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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Related Compounds

(2E)-4-[(1,1-dioxidotetrahydrothiophen-3-yl)amino]-4-oxobut-2-enoic acid
CID 5862066
4-((1,1-Dioxidotetrahydro-2H-thiopyran-4-yl)amino)but-2-enoic acid
CID 103239263
(Z)-4-[[(3R)-1,1-dioxothiolan-3-yl]amino]-4-oxobut-2-enoic acid
CID 1648609
(E)-4-[[(3R)-1,1-dioxothiolan-3-yl]amino]-4-oxobut-2-enoic acid
CID 1648611
4-[(1,1-Dioxothiolan-3-yl)amino]-4-oxobut-2-enoic acid
CID 3564004
(E)-4-[[(3S)-1,1-dioxothiolan-3-yl]amino]-4-oxobut-2-enoic acid
CID 6998313
(2Z)-3-[N-(1,1-dioxothiolan-3-yl)carbamoyl]prop-2-enoic acid
CID 16448254
4-[(1,1-Dioxothiolan-3-yl)-methylamino]but-2-enoic acid
CID 76940859
4-[(1,1-Dioxothiolan-3-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76991603
4-[(1,1-Dioxothiolan-3-yl)-methylamino]-3-methylbut-2-enoic acid
CID 77005829
4-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-methylbut-2-enoic acid
CID 77075062
4-[(1,1-Dioxo-2,3-dihydrothiophen-3-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 77099112

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothiolan-3-yl)amino]-3-methylbut-2-enoic acid?
The IUPAC name of 4-[(1,1-dioxothiolan-3-yl)amino]-3-methylbut-2-enoic acid (CID 103231384) is 4-[(1,1-dioxothiolan-3-yl)amino]-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-[(1,1-dioxothiolan-3-yl)amino]-3-methylbut-2-enoic acid?
The canonical SMILES for 4-[(1,1-dioxothiolan-3-yl)amino]-3-methylbut-2-enoic acid is CC(=CC(=O)O)CNC1CCS(=O)(=O)C1.
What is the InChIKey of 4-[(1,1-dioxothiolan-3-yl)amino]-3-methylbut-2-enoic acid?
The InChIKey is PQSSEMBIGYIGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4S/c1-7(4-9(11)12)5-10-8-2-3-15(13,14)6-8/h4,8,10H,2-3,5-6H2,1H3,(H,11,12).
What are the key properties of 4-[(1,1-dioxothiolan-3-yl)amino]-3-methylbut-2-enoic acid?
4-[(1,1-dioxothiolan-3-yl)amino]-3-methylbut-2-enoic acid has a molecular weight of 233.29 g/mol, XLogP of -0.21, 4 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]-3-methylbut-2-enoic acid is sourced from PubChem (CID 103231384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).