2-[(E)-4-chlorobut-2-enyl]-5-methyl-1,2,5-thiadiazolidine 1,1-dioxide

C7H13ClN2O2S — CID 130536670

IUPAC2-[(E)-4-chlorobut-2-enyl]-5-methyl-1,2,5-thiadiazolidine 1,1-dioxide
SMILESCN1CCN(C/C=C/CCl)S1(=O)=O
InChIInChI=1S/C7H13ClN2O2S/c1-9-6-7-10(13(9,11)12)5-3-2-4-8/h2-3H,4-7H2,1H3/b3-2+
InChIKeyWJAZVQSIPJOVCL-NSCUHMNNSA-N
MW224.71 g/mol
LogP0.27
Rot. Bonds3

About 2-[(E)-4-chlorobut-2-enyl]-5-methyl-1,2,5-thiadiazolidine 1,1-dioxide

2-[(E)-4-chlorobut-2-enyl]-5-methyl-1,2,5-thiadiazolidine 1,1-dioxide (PubChem CID 130536670) has the molecular formula C7H13ClN2O2S and a molecular weight of 224.71 g/mol. Its IUPAC name is 2-[(E)-4-chlorobut-2-enyl]-5-methyl-1,2,5-thiadiazolidine 1,1-dioxide.

Molecular Properties

Compound Name2-[(E)-4-chlorobut-2-enyl]-5-methyl-1,2,5-thiadiazolidine 1,1-dioxide
PubChem CID130536670
Molecular FormulaC7H13ClN2O2S
Molecular Weight224.71 g/mol
Exact Mass224.04
IUPAC Name2-[(E)-4-chlorobut-2-enyl]-5-methyl-1,2,5-thiadiazolidine 1,1-dioxide
SMILESCN1CCN(C/C=C/CCl)S1(=O)=O
InChIInChI=1S/C7H13ClN2O2S/c1-9-6-7-10(13(9,11)12)5-3-2-4-8/h2-3H,4-7H2,1H3/b3-2+
InChIKeyWJAZVQSIPJOVCL-NSCUHMNNSA-N
XLogP0.27
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.71
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(E)-4-chlorobut-2-enyl]-5-methyl-1,2,5-thiadiazolidine 1,1-dioxide 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 2-[(E)-4-chlorobut-2-enyl]-5-methyl-1,2,5-thiadiazolidine 1,1-dioxide?
The IUPAC name of 2-[(E)-4-chlorobut-2-enyl]-5-methyl-1,2,5-thiadiazolidine 1,1-dioxide (CID 130536670) is 2-[(E)-4-chlorobut-2-enyl]-5-methyl-1,2,5-thiadiazolidine 1,1-dioxide.
What is the SMILES notation for 2-[(E)-4-chlorobut-2-enyl]-5-methyl-1,2,5-thiadiazolidine 1,1-dioxide?
The canonical SMILES for 2-[(E)-4-chlorobut-2-enyl]-5-methyl-1,2,5-thiadiazolidine 1,1-dioxide is CN1CCN(C/C=C/CCl)S1(=O)=O.
What is the InChIKey of 2-[(E)-4-chlorobut-2-enyl]-5-methyl-1,2,5-thiadiazolidine 1,1-dioxide?
The InChIKey is WJAZVQSIPJOVCL-NSCUHMNNSA-N. The full InChI is InChI=1S/C7H13ClN2O2S/c1-9-6-7-10(13(9,11)12)5-3-2-4-8/h2-3H,4-7H2,1H3/b3-2+.
What are the key properties of 2-[(E)-4-chlorobut-2-enyl]-5-methyl-1,2,5-thiadiazolidine 1,1-dioxide?
2-[(E)-4-chlorobut-2-enyl]-5-methyl-1,2,5-thiadiazolidine 1,1-dioxide has a molecular weight of 224.71 g/mol, XLogP of 0.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4-chlorobut-2-enyl]-5-methyl-1,2,5-thiadiazolidine 1,1-dioxide is sourced from PubChem (CID 130536670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).