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

C9H15NO4S — CID 103239263

IUPAC(E)-4-[(1,1-dioxothian-4-yl)amino]but-2-enoic acid
SMILESO=C(O)/C=C/CNC1CCS(=O)(=O)CC1
InChIInChI=1S/C9H15NO4S/c11-9(12)2-1-5-10-8-3-6-15(13,14)7-4-8/h1-2,8,10H,3-7H2,(H,11,12)/b2-1+
InChIKeyOITINTPGURFPFL-OWOJBTEDSA-N
MW233.29 g/mol
LogP-0.21
Rot. Bonds4

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

(E)-4-[(1,1-dioxothian-4-yl)amino]but-2-enoic acid (PubChem CID 103239263) has the molecular formula C9H15NO4S and a molecular weight of 233.29 g/mol. Its IUPAC name is (E)-4-[(1,1-dioxothian-4-yl)amino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(1,1-dioxothian-4-yl)amino]but-2-enoic acid
PubChem CID103239263
Molecular FormulaC9H15NO4S
Molecular Weight233.29 g/mol
Exact Mass233.07
IUPAC Name(E)-4-[(1,1-dioxothian-4-yl)amino]but-2-enoic acid
SMILESO=C(O)/C=C/CNC1CCS(=O)(=O)CC1
InChIInChI=1S/C9H15NO4S/c11-9(12)2-1-5-10-8-3-6-15(13,14)7-4-8/h1-2,8,10H,3-7H2,(H,11,12)/b2-1+
InChIKeyOITINTPGURFPFL-OWOJBTEDSA-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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Frequently Asked Questions

What is the IUPAC name of (E)-4-[(1,1-dioxothian-4-yl)amino]but-2-enoic acid?
The IUPAC name of (E)-4-[(1,1-dioxothian-4-yl)amino]but-2-enoic acid (CID 103239263) is (E)-4-[(1,1-dioxothian-4-yl)amino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[(1,1-dioxothian-4-yl)amino]but-2-enoic acid?
The canonical SMILES for (E)-4-[(1,1-dioxothian-4-yl)amino]but-2-enoic acid is O=C(O)/C=C/CNC1CCS(=O)(=O)CC1.
What is the InChIKey of (E)-4-[(1,1-dioxothian-4-yl)amino]but-2-enoic acid?
The InChIKey is OITINTPGURFPFL-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H15NO4S/c11-9(12)2-1-5-10-8-3-6-15(13,14)7-4-8/h1-2,8,10H,3-7H2,(H,11,12)/b2-1+.
What are the key properties of (E)-4-[(1,1-dioxothian-4-yl)amino]but-2-enoic acid?
(E)-4-[(1,1-dioxothian-4-yl)amino]but-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 (E)-4-[(1,1-dioxothian-4-yl)amino]but-2-enoic acid is sourced from PubChem (CID 103239263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).