2-methyl-5-(oxiran-2-ylmethylsulfanyl)-1,3,4-oxadiazole

C6H8N2O2S — CID 62254193

IUPAC2-methyl-5-(oxiran-2-ylmethylsulfanyl)-1,3,4-oxadiazole
SMILESCc1nnc(SCC2CO2)o1
InChIInChI=1S/C6H8N2O2S/c1-4-7-8-6(10-4)11-3-5-2-9-5/h5H,2-3H2,1H3
InChIKeyPJFCWBYPYIHLAO-UHFFFAOYSA-N
MW172.21 g/mol
LogP0.87
Rot. Bonds3

About 2-methyl-5-(oxiran-2-ylmethylsulfanyl)-1,3,4-oxadiazole

2-methyl-5-(oxiran-2-ylmethylsulfanyl)-1,3,4-oxadiazole (PubChem CID 62254193) has the molecular formula C6H8N2O2S and a molecular weight of 172.21 g/mol. Its IUPAC name is 2-methyl-5-(oxiran-2-ylmethylsulfanyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-methyl-5-(oxiran-2-ylmethylsulfanyl)-1,3,4-oxadiazole
PubChem CID62254193
Molecular FormulaC6H8N2O2S
Molecular Weight172.21 g/mol
Exact Mass172.03
IUPAC Name2-methyl-5-(oxiran-2-ylmethylsulfanyl)-1,3,4-oxadiazole
SMILESCc1nnc(SCC2CO2)o1
InChIInChI=1S/C6H8N2O2S/c1-4-7-8-6(10-4)11-3-5-2-9-5/h5H,2-3H2,1H3
InChIKeyPJFCWBYPYIHLAO-UHFFFAOYSA-N
XLogP0.87
TPSA51.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.21
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(oxiran-2-ylmethylsulfanyl)-1,3,4-oxadiazole?
The IUPAC name of 2-methyl-5-(oxiran-2-ylmethylsulfanyl)-1,3,4-oxadiazole (CID 62254193) is 2-methyl-5-(oxiran-2-ylmethylsulfanyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-methyl-5-(oxiran-2-ylmethylsulfanyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-methyl-5-(oxiran-2-ylmethylsulfanyl)-1,3,4-oxadiazole is Cc1nnc(SCC2CO2)o1.
What is the InChIKey of 2-methyl-5-(oxiran-2-ylmethylsulfanyl)-1,3,4-oxadiazole?
The InChIKey is PJFCWBYPYIHLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2S/c1-4-7-8-6(10-4)11-3-5-2-9-5/h5H,2-3H2,1H3.
What are the key properties of 2-methyl-5-(oxiran-2-ylmethylsulfanyl)-1,3,4-oxadiazole?
2-methyl-5-(oxiran-2-ylmethylsulfanyl)-1,3,4-oxadiazole has a molecular weight of 172.21 g/mol, XLogP of 0.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(oxiran-2-ylmethylsulfanyl)-1,3,4-oxadiazole is sourced from PubChem (CID 62254193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).