tert-butyl 5-(2-chloroethyl)-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate

C9H17ClN2O4S — CID 15473623

IUPACtert-butyl 5-(2-chloroethyl)-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCl)S1(=O)=O
InChIInChI=1S/C9H17ClN2O4S/c1-9(2,3)16-8(13)12-7-6-11(5-4-10)17(12,14)15/h4-7H2,1-3H3
InChIKeyGVBDEZNHTJSUKD-UHFFFAOYSA-N
MW284.76 g/mol
LogP1.02
Rot. Bonds2

About tert-butyl 5-(2-chloroethyl)-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate

tert-butyl 5-(2-chloroethyl)-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate (PubChem CID 15473623) has the molecular formula C9H17ClN2O4S and a molecular weight of 284.76 g/mol. Its IUPAC name is tert-butyl 5-(2-chloroethyl)-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(2-chloroethyl)-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate
PubChem CID15473623
Molecular FormulaC9H17ClN2O4S
Molecular Weight284.76 g/mol
Exact Mass284.06
IUPAC Nametert-butyl 5-(2-chloroethyl)-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCl)S1(=O)=O
InChIInChI=1S/C9H17ClN2O4S/c1-9(2,3)16-8(13)12-7-6-11(5-4-10)17(12,14)15/h4-7H2,1-3H3
InChIKeyGVBDEZNHTJSUKD-UHFFFAOYSA-N
XLogP1.02
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.76
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 tert-butyl 5-(2-chloroethyl)-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate?
The IUPAC name of tert-butyl 5-(2-chloroethyl)-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate (CID 15473623) is tert-butyl 5-(2-chloroethyl)-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate.
What is the SMILES notation for tert-butyl 5-(2-chloroethyl)-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate?
The canonical SMILES for tert-butyl 5-(2-chloroethyl)-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate is CC(C)(C)OC(=O)N1CCN(CCCl)S1(=O)=O.
What is the InChIKey of tert-butyl 5-(2-chloroethyl)-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate?
The InChIKey is GVBDEZNHTJSUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClN2O4S/c1-9(2,3)16-8(13)12-7-6-11(5-4-10)17(12,14)15/h4-7H2,1-3H3.
What are the key properties of tert-butyl 5-(2-chloroethyl)-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate?
tert-butyl 5-(2-chloroethyl)-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate has a molecular weight of 284.76 g/mol, XLogP of 1.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(2-chloroethyl)-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate is sourced from PubChem (CID 15473623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).