(E)-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)but-2-enoic acid

C7H12N2O4S — CID 131233401

IUPAC(E)-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)but-2-enoic acid
SMILESO=C(O)/C=C/CN1CCCNS1(=O)=O
InChIInChI=1S/C7H12N2O4S/c10-7(11)3-1-5-9-6-2-4-8-14(9,12)13/h1,3,8H,2,4-6H2,(H,10,11)/b3-1+
InChIKeyHNECSZKDYPPWMX-HNQUOIGGSA-N
MW220.25 g/mol
LogP-0.83
Rot. Bonds3

About (E)-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)but-2-enoic acid

(E)-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)but-2-enoic acid (PubChem CID 131233401) has the molecular formula C7H12N2O4S and a molecular weight of 220.25 g/mol. Its IUPAC name is (E)-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)but-2-enoic acid
PubChem CID131233401
Molecular FormulaC7H12N2O4S
Molecular Weight220.25 g/mol
Exact Mass220.05
IUPAC Name(E)-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)but-2-enoic acid
SMILESO=C(O)/C=C/CN1CCCNS1(=O)=O
InChIInChI=1S/C7H12N2O4S/c10-7(11)3-1-5-9-6-2-4-8-14(9,12)13/h1,3,8H,2,4-6H2,(H,10,11)/b3-1+
InChIKeyHNECSZKDYPPWMX-HNQUOIGGSA-N
XLogP-0.83
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 5-0.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-dioxo-1,2,6-thiadiazinan-2-yl)but-2-enoic acid?
The IUPAC name of (E)-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)but-2-enoic acid (CID 131233401) is (E)-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)but-2-enoic acid.
What is the SMILES notation for (E)-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)but-2-enoic acid?
The canonical SMILES for (E)-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)but-2-enoic acid is O=C(O)/C=C/CN1CCCNS1(=O)=O.
What is the InChIKey of (E)-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)but-2-enoic acid?
The InChIKey is HNECSZKDYPPWMX-HNQUOIGGSA-N. The full InChI is InChI=1S/C7H12N2O4S/c10-7(11)3-1-5-9-6-2-4-8-14(9,12)13/h1,3,8H,2,4-6H2,(H,10,11)/b3-1+.
What are the key properties of (E)-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)but-2-enoic acid?
(E)-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)but-2-enoic acid has a molecular weight of 220.25 g/mol, XLogP of -0.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)but-2-enoic acid is sourced from PubChem (CID 131233401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).