2-benzyl-5-(2-methylsulfonylethylsulfanyl)-1,3,4-oxadiazole

C12H14N2O3S2 — CID 47096888

IUPAC2-benzyl-5-(2-methylsulfonylethylsulfanyl)-1,3,4-oxadiazole
SMILESCS(=O)(=O)CCSc1nnc(Cc2ccccc2)o1
InChIInChI=1S/C12H14N2O3S2/c1-19(15,16)8-7-18-12-14-13-11(17-12)9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3
InChIKeyZKWVRBOMBUCTHQ-UHFFFAOYSA-N
MW298.39 g/mol
LogP1.80
Rot. Bonds6

About 2-benzyl-5-(2-methylsulfonylethylsulfanyl)-1,3,4-oxadiazole

2-benzyl-5-(2-methylsulfonylethylsulfanyl)-1,3,4-oxadiazole (PubChem CID 47096888) has the molecular formula C12H14N2O3S2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 2-benzyl-5-(2-methylsulfonylethylsulfanyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-benzyl-5-(2-methylsulfonylethylsulfanyl)-1,3,4-oxadiazole
PubChem CID47096888
Molecular FormulaC12H14N2O3S2
Molecular Weight298.39 g/mol
Exact Mass298.04
IUPAC Name2-benzyl-5-(2-methylsulfonylethylsulfanyl)-1,3,4-oxadiazole
SMILESCS(=O)(=O)CCSc1nnc(Cc2ccccc2)o1
InChIInChI=1S/C12H14N2O3S2/c1-19(15,16)8-7-18-12-14-13-11(17-12)9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3
InChIKeyZKWVRBOMBUCTHQ-UHFFFAOYSA-N
XLogP1.80
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-(2-methylsulfonylethylsulfanyl)-1,3,4-oxadiazole?
The IUPAC name of 2-benzyl-5-(2-methylsulfonylethylsulfanyl)-1,3,4-oxadiazole (CID 47096888) is 2-benzyl-5-(2-methylsulfonylethylsulfanyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-benzyl-5-(2-methylsulfonylethylsulfanyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-benzyl-5-(2-methylsulfonylethylsulfanyl)-1,3,4-oxadiazole is CS(=O)(=O)CCSc1nnc(Cc2ccccc2)o1.
What is the InChIKey of 2-benzyl-5-(2-methylsulfonylethylsulfanyl)-1,3,4-oxadiazole?
The InChIKey is ZKWVRBOMBUCTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S2/c1-19(15,16)8-7-18-12-14-13-11(17-12)9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3.
What are the key properties of 2-benzyl-5-(2-methylsulfonylethylsulfanyl)-1,3,4-oxadiazole?
2-benzyl-5-(2-methylsulfonylethylsulfanyl)-1,3,4-oxadiazole has a molecular weight of 298.39 g/mol, XLogP of 1.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-(2-methylsulfonylethylsulfanyl)-1,3,4-oxadiazole is sourced from PubChem (CID 47096888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).