2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-phenylprop-1-en-1-ol

C18H16N2O2S — CID 5181576

IUPAC2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-phenylprop-1-en-1-ol
SMILESCC(Sc1nnc(Cc2ccccc2)o1)=C(O)c1ccccc1
InChIInChI=1S/C18H16N2O2S/c1-13(17(21)15-10-6-3-7-11-15)23-18-20-19-16(22-18)12-14-8-4-2-5-9-14/h2-11,21H,12H2,1H3
InChIKeyIAIXTTKBCMLDAT-UHFFFAOYSA-N
MW324.41 g/mol
LogP4.70
Rot. Bonds5

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

2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-phenylprop-1-en-1-ol (PubChem CID 5181576) has the molecular formula C18H16N2O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-phenylprop-1-en-1-ol.

Molecular Properties

Compound Name2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-phenylprop-1-en-1-ol
PubChem CID5181576
Molecular FormulaC18H16N2O2S
Molecular Weight324.41 g/mol
Exact Mass324.09
IUPAC Name2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-phenylprop-1-en-1-ol
SMILESCC(Sc1nnc(Cc2ccccc2)o1)=C(O)c1ccccc1
InChIInChI=1S/C18H16N2O2S/c1-13(17(21)15-10-6-3-7-11-15)23-18-20-19-16(22-18)12-14-8-4-2-5-9-14/h2-11,21H,12H2,1H3
InChIKeyIAIXTTKBCMLDAT-UHFFFAOYSA-N
XLogP4.70
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-phenylprop-1-en-1-ol?
The IUPAC name of 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-phenylprop-1-en-1-ol (CID 5181576) is 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-phenylprop-1-en-1-ol.
What is the SMILES notation for 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-phenylprop-1-en-1-ol?
The canonical SMILES for 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-phenylprop-1-en-1-ol is CC(Sc1nnc(Cc2ccccc2)o1)=C(O)c1ccccc1.
What is the InChIKey of 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-phenylprop-1-en-1-ol?
The InChIKey is IAIXTTKBCMLDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2S/c1-13(17(21)15-10-6-3-7-11-15)23-18-20-19-16(22-18)12-14-8-4-2-5-9-14/h2-11,21H,12H2,1H3.
What are the key properties of 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-phenylprop-1-en-1-ol?
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-phenylprop-1-en-1-ol has a molecular weight of 324.41 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 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-phenylprop-1-en-1-ol is sourced from PubChem (CID 5181576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).