2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-phenylethanone

C17H14N2O2S — CID 854668

IUPAC2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-phenylethanone
SMILESO=C(CSc1nnc(Cc2ccccc2)o1)c1ccccc1
InChIInChI=1S/C17H14N2O2S/c20-15(14-9-5-2-6-10-14)12-22-17-19-18-16(21-17)11-13-7-3-1-4-8-13/h1-10H,11-12H2
InChIKeyYTUIFEHANRPESR-UHFFFAOYSA-N
MW310.38 g/mol
LogP3.64
Rot. Bonds6

About 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-phenylethanone

2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-phenylethanone (PubChem CID 854668) has the molecular formula C17H14N2O2S and a molecular weight of 310.38 g/mol. Its IUPAC name is 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-phenylethanone
PubChem CID854668
Molecular FormulaC17H14N2O2S
Molecular Weight310.38 g/mol
Exact Mass310.08
IUPAC Name2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-phenylethanone
SMILESO=C(CSc1nnc(Cc2ccccc2)o1)c1ccccc1
InChIInChI=1S/C17H14N2O2S/c20-15(14-9-5-2-6-10-14)12-22-17-19-18-16(21-17)11-13-7-3-1-4-8-13/h1-10H,11-12H2
InChIKeyYTUIFEHANRPESR-UHFFFAOYSA-N
XLogP3.64
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-phenylethanone (CID 854668) is 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-phenylethanone is O=C(CSc1nnc(Cc2ccccc2)o1)c1ccccc1.
What is the InChIKey of 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-phenylethanone?
The InChIKey is YTUIFEHANRPESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2S/c20-15(14-9-5-2-6-10-14)12-22-17-19-18-16(21-17)11-13-7-3-1-4-8-13/h1-10H,11-12H2.
What are the key properties of 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-phenylethanone?
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-phenylethanone has a molecular weight of 310.38 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-phenylethanone is sourced from PubChem (CID 854668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).