2-(chloromethyl)-5-(3-methylsulfonylthiomorpholin-4-yl)-1,3,4-oxadiazole

C8H12ClN3O3S2 — CID 106958070

IUPAC2-(chloromethyl)-5-(3-methylsulfonylthiomorpholin-4-yl)-1,3,4-oxadiazole
SMILESCS(=O)(=O)C1CSCCN1c1nnc(CCl)o1
InChIInChI=1S/C8H12ClN3O3S2/c1-17(13,14)7-5-16-3-2-12(7)8-11-10-6(4-9)15-8/h7H,2-5H2,1H3
InChIKeyFFLUEIFJIGXSCJ-UHFFFAOYSA-N
MW297.79 g/mol
LogP0.73
Rot. Bonds3

About 2-(chloromethyl)-5-(3-methylsulfonylthiomorpholin-4-yl)-1,3,4-oxadiazole

2-(chloromethyl)-5-(3-methylsulfonylthiomorpholin-4-yl)-1,3,4-oxadiazole (PubChem CID 106958070) has the molecular formula C8H12ClN3O3S2 and a molecular weight of 297.79 g/mol. Its IUPAC name is 2-(chloromethyl)-5-(3-methylsulfonylthiomorpholin-4-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-(3-methylsulfonylthiomorpholin-4-yl)-1,3,4-oxadiazole
PubChem CID106958070
Molecular FormulaC8H12ClN3O3S2
Molecular Weight297.79 g/mol
Exact Mass297.00
IUPAC Name2-(chloromethyl)-5-(3-methylsulfonylthiomorpholin-4-yl)-1,3,4-oxadiazole
SMILESCS(=O)(=O)C1CSCCN1c1nnc(CCl)o1
InChIInChI=1S/C8H12ClN3O3S2/c1-17(13,14)7-5-16-3-2-12(7)8-11-10-6(4-9)15-8/h7H,2-5H2,1H3
InChIKeyFFLUEIFJIGXSCJ-UHFFFAOYSA-N
XLogP0.73
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(chloromethyl)-5-(3-methylsulfonylthiomorpholin-4-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-(chloromethyl)-5-(3-methylsulfonylthiomorpholin-4-yl)-1,3,4-oxadiazole (CID 106958070) is 2-(chloromethyl)-5-(3-methylsulfonylthiomorpholin-4-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(chloromethyl)-5-(3-methylsulfonylthiomorpholin-4-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(chloromethyl)-5-(3-methylsulfonylthiomorpholin-4-yl)-1,3,4-oxadiazole is CS(=O)(=O)C1CSCCN1c1nnc(CCl)o1.
What is the InChIKey of 2-(chloromethyl)-5-(3-methylsulfonylthiomorpholin-4-yl)-1,3,4-oxadiazole?
The InChIKey is FFLUEIFJIGXSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3O3S2/c1-17(13,14)7-5-16-3-2-12(7)8-11-10-6(4-9)15-8/h7H,2-5H2,1H3.
What are the key properties of 2-(chloromethyl)-5-(3-methylsulfonylthiomorpholin-4-yl)-1,3,4-oxadiazole?
2-(chloromethyl)-5-(3-methylsulfonylthiomorpholin-4-yl)-1,3,4-oxadiazole has a molecular weight of 297.79 g/mol, XLogP of 0.73, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-(3-methylsulfonylthiomorpholin-4-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 106958070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).