2-(2-chloroethyl)-5-(1-methylsulfonylethyl)-1,3,4-oxadiazole

C7H11ClN2O3S — CID 104517851

IUPAC2-(2-chloroethyl)-5-(1-methylsulfonylethyl)-1,3,4-oxadiazole
SMILESCC(c1nnc(CCCl)o1)S(C)(=O)=O
InChIInChI=1S/C7H11ClN2O3S/c1-5(14(2,11)12)7-10-9-6(13-7)3-4-8/h5H,3-4H2,1-2H3
InChIKeyLOHXUCUOCOLXTN-UHFFFAOYSA-N
MW238.70 g/mol
LogP0.96
Rot. Bonds4

About 2-(2-chloroethyl)-5-(1-methylsulfonylethyl)-1,3,4-oxadiazole

2-(2-chloroethyl)-5-(1-methylsulfonylethyl)-1,3,4-oxadiazole (PubChem CID 104517851) has the molecular formula C7H11ClN2O3S and a molecular weight of 238.70 g/mol. Its IUPAC name is 2-(2-chloroethyl)-5-(1-methylsulfonylethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-5-(1-methylsulfonylethyl)-1,3,4-oxadiazole
PubChem CID104517851
Molecular FormulaC7H11ClN2O3S
Molecular Weight238.70 g/mol
Exact Mass238.02
IUPAC Name2-(2-chloroethyl)-5-(1-methylsulfonylethyl)-1,3,4-oxadiazole
SMILESCC(c1nnc(CCCl)o1)S(C)(=O)=O
InChIInChI=1S/C7H11ClN2O3S/c1-5(14(2,11)12)7-10-9-6(13-7)3-4-8/h5H,3-4H2,1-2H3
InChIKeyLOHXUCUOCOLXTN-UHFFFAOYSA-N
XLogP0.96
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.70
LogP ≤ 50.96
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 2-(2-chloroethyl)-5-(1-methylsulfonylethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(2-chloroethyl)-5-(1-methylsulfonylethyl)-1,3,4-oxadiazole (CID 104517851) is 2-(2-chloroethyl)-5-(1-methylsulfonylethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2-chloroethyl)-5-(1-methylsulfonylethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(2-chloroethyl)-5-(1-methylsulfonylethyl)-1,3,4-oxadiazole is CC(c1nnc(CCCl)o1)S(C)(=O)=O.
What is the InChIKey of 2-(2-chloroethyl)-5-(1-methylsulfonylethyl)-1,3,4-oxadiazole?
The InChIKey is LOHXUCUOCOLXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClN2O3S/c1-5(14(2,11)12)7-10-9-6(13-7)3-4-8/h5H,3-4H2,1-2H3.
What are the key properties of 2-(2-chloroethyl)-5-(1-methylsulfonylethyl)-1,3,4-oxadiazole?
2-(2-chloroethyl)-5-(1-methylsulfonylethyl)-1,3,4-oxadiazole has a molecular weight of 238.70 g/mol, XLogP of 0.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-5-(1-methylsulfonylethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 104517851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).