4-(2-chloroethyl)-2-phenyl-1,2,4-thiadiazolidine-3,5-dione

C10H9ClN2O2S — CID 25212179

IUPAC4-(2-chloroethyl)-2-phenyl-1,2,4-thiadiazolidine-3,5-dione
SMILESO=c1sn(-c2ccccc2)c(=O)n1CCCl
InChIInChI=1S/C10H9ClN2O2S/c11-6-7-12-9(14)13(16-10(12)15)8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyMDRFYHOTHUYSQL-UHFFFAOYSA-N
MW256.71 g/mol
LogP1.30
Rot. Bonds3

About 4-(2-chloroethyl)-2-phenyl-1,2,4-thiadiazolidine-3,5-dione

4-(2-chloroethyl)-2-phenyl-1,2,4-thiadiazolidine-3,5-dione (PubChem CID 25212179) has the molecular formula C10H9ClN2O2S and a molecular weight of 256.71 g/mol. Its IUPAC name is 4-(2-chloroethyl)-2-phenyl-1,2,4-thiadiazolidine-3,5-dione.

Molecular Properties

Compound Name4-(2-chloroethyl)-2-phenyl-1,2,4-thiadiazolidine-3,5-dione
PubChem CID25212179
Molecular FormulaC10H9ClN2O2S
Molecular Weight256.71 g/mol
Exact Mass256.01
IUPAC Name4-(2-chloroethyl)-2-phenyl-1,2,4-thiadiazolidine-3,5-dione
SMILESO=c1sn(-c2ccccc2)c(=O)n1CCCl
InChIInChI=1S/C10H9ClN2O2S/c11-6-7-12-9(14)13(16-10(12)15)8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyMDRFYHOTHUYSQL-UHFFFAOYSA-N
XLogP1.30
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.71
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroethyl)-2-phenyl-1,2,4-thiadiazolidine-3,5-dione?
The IUPAC name of 4-(2-chloroethyl)-2-phenyl-1,2,4-thiadiazolidine-3,5-dione (CID 25212179) is 4-(2-chloroethyl)-2-phenyl-1,2,4-thiadiazolidine-3,5-dione.
What is the SMILES notation for 4-(2-chloroethyl)-2-phenyl-1,2,4-thiadiazolidine-3,5-dione?
The canonical SMILES for 4-(2-chloroethyl)-2-phenyl-1,2,4-thiadiazolidine-3,5-dione is O=c1sn(-c2ccccc2)c(=O)n1CCCl.
What is the InChIKey of 4-(2-chloroethyl)-2-phenyl-1,2,4-thiadiazolidine-3,5-dione?
The InChIKey is MDRFYHOTHUYSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O2S/c11-6-7-12-9(14)13(16-10(12)15)8-4-2-1-3-5-8/h1-5H,6-7H2.
What are the key properties of 4-(2-chloroethyl)-2-phenyl-1,2,4-thiadiazolidine-3,5-dione?
4-(2-chloroethyl)-2-phenyl-1,2,4-thiadiazolidine-3,5-dione has a molecular weight of 256.71 g/mol, XLogP of 1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)-2-phenyl-1,2,4-thiadiazolidine-3,5-dione is sourced from PubChem (CID 25212179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).