4-[(1,1-dioxothian-4-yl)amino]-2-ethylbut-2-enoic acid

C11H19NO4S — CID 103239269

IUPAC4-[(1,1-dioxothian-4-yl)amino]-2-ethylbut-2-enoic acid
SMILESCCC(=CCNC1CCS(=O)(=O)CC1)C(=O)O
InChIInChI=1S/C11H19NO4S/c1-2-9(11(13)14)3-6-12-10-4-7-17(15,16)8-5-10/h3,10,12H,2,4-8H2,1H3,(H,13,14)
InChIKeyQEHTUJALQOSMKD-UHFFFAOYSA-N
MW261.34 g/mol
LogP0.57
Rot. Bonds5

About 4-[(1,1-dioxothian-4-yl)amino]-2-ethylbut-2-enoic acid

4-[(1,1-dioxothian-4-yl)amino]-2-ethylbut-2-enoic acid (PubChem CID 103239269) has the molecular formula C11H19NO4S and a molecular weight of 261.34 g/mol. Its IUPAC name is 4-[(1,1-dioxothian-4-yl)amino]-2-ethylbut-2-enoic acid.

Molecular Properties

Compound Name4-[(1,1-dioxothian-4-yl)amino]-2-ethylbut-2-enoic acid
PubChem CID103239269
Molecular FormulaC11H19NO4S
Molecular Weight261.34 g/mol
Exact Mass261.10
IUPAC Name4-[(1,1-dioxothian-4-yl)amino]-2-ethylbut-2-enoic acid
SMILESCCC(=CCNC1CCS(=O)(=O)CC1)C(=O)O
InChIInChI=1S/C11H19NO4S/c1-2-9(11(13)14)3-6-12-10-4-7-17(15,16)8-5-10/h3,10,12H,2,4-8H2,1H3,(H,13,14)
InChIKeyQEHTUJALQOSMKD-UHFFFAOYSA-N
XLogP0.57
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(1,1-dioxothian-4-yl)amino]-2-ethylbut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothian-4-yl)amino]-2-ethylbut-2-enoic acid?
The IUPAC name of 4-[(1,1-dioxothian-4-yl)amino]-2-ethylbut-2-enoic acid (CID 103239269) is 4-[(1,1-dioxothian-4-yl)amino]-2-ethylbut-2-enoic acid.
What is the SMILES notation for 4-[(1,1-dioxothian-4-yl)amino]-2-ethylbut-2-enoic acid?
The canonical SMILES for 4-[(1,1-dioxothian-4-yl)amino]-2-ethylbut-2-enoic acid is CCC(=CCNC1CCS(=O)(=O)CC1)C(=O)O.
What is the InChIKey of 4-[(1,1-dioxothian-4-yl)amino]-2-ethylbut-2-enoic acid?
The InChIKey is QEHTUJALQOSMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4S/c1-2-9(11(13)14)3-6-12-10-4-7-17(15,16)8-5-10/h3,10,12H,2,4-8H2,1H3,(H,13,14).
What are the key properties of 4-[(1,1-dioxothian-4-yl)amino]-2-ethylbut-2-enoic acid?
4-[(1,1-dioxothian-4-yl)amino]-2-ethylbut-2-enoic acid has a molecular weight of 261.34 g/mol, XLogP of 0.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxothian-4-yl)amino]-2-ethylbut-2-enoic acid is sourced from PubChem (CID 103239269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).