3-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]thiolane 1,1-dioxide

C8H11ClN2O3S — CID 64911925

IUPAC3-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]thiolane 1,1-dioxide
SMILESCC(Cl)c1nnc(C2CCS(=O)(=O)C2)o1
InChIInChI=1S/C8H11ClN2O3S/c1-5(9)7-10-11-8(14-7)6-2-3-15(12,13)4-6/h5-6H,2-4H2,1H3
InChIKeyMOPBFNOFWCPJBZ-UHFFFAOYSA-N
MW250.71 g/mol
LogP1.27
Rot. Bonds2

About 3-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]thiolane 1,1-dioxide

3-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]thiolane 1,1-dioxide (PubChem CID 64911925) has the molecular formula C8H11ClN2O3S and a molecular weight of 250.71 g/mol. Its IUPAC name is 3-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]thiolane 1,1-dioxide
PubChem CID64911925
Molecular FormulaC8H11ClN2O3S
Molecular Weight250.71 g/mol
Exact Mass250.02
IUPAC Name3-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]thiolane 1,1-dioxide
SMILESCC(Cl)c1nnc(C2CCS(=O)(=O)C2)o1
InChIInChI=1S/C8H11ClN2O3S/c1-5(9)7-10-11-8(14-7)6-2-3-15(12,13)4-6/h5-6H,2-4H2,1H3
InChIKeyMOPBFNOFWCPJBZ-UHFFFAOYSA-N
XLogP1.27
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.71
LogP ≤ 51.27
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 3-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]thiolane 1,1-dioxide (CID 64911925) is 3-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]thiolane 1,1-dioxide is CC(Cl)c1nnc(C2CCS(=O)(=O)C2)o1.
What is the InChIKey of 3-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]thiolane 1,1-dioxide?
The InChIKey is MOPBFNOFWCPJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2O3S/c1-5(9)7-10-11-8(14-7)6-2-3-15(12,13)4-6/h5-6H,2-4H2,1H3.
What are the key properties of 3-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]thiolane 1,1-dioxide?
3-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]thiolane 1,1-dioxide has a molecular weight of 250.71 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 64911925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).