1-[[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one

C13H12N2O4S — CID 1467856

IUPAC1-[[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one
SMILESCC(=O)CSc1nnc(Cc2ccc3c(c2)OCO3)o1
InChIInChI=1S/C13H12N2O4S/c1-8(16)6-20-13-15-14-12(19-13)5-9-2-3-10-11(4-9)18-7-17-10/h2-4H,5-7H2,1H3
InChIKeyZHTMNJMZFYJGAI-UHFFFAOYSA-N
MW292.32 g/mol
LogP2.07
Rot. Bonds5

About 1-[[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one

1-[[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one (PubChem CID 1467856) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is 1-[[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one.

Molecular Properties

Compound Name1-[[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one
PubChem CID1467856
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC Name1-[[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one
SMILESCC(=O)CSc1nnc(Cc2ccc3c(c2)OCO3)o1
InChIInChI=1S/C13H12N2O4S/c1-8(16)6-20-13-15-14-12(19-13)5-9-2-3-10-11(4-9)18-7-17-10/h2-4H,5-7H2,1H3
InChIKeyZHTMNJMZFYJGAI-UHFFFAOYSA-N
XLogP2.07
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one?
The IUPAC name of 1-[[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one (CID 1467856) is 1-[[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one.
What is the SMILES notation for 1-[[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one?
The canonical SMILES for 1-[[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one is CC(=O)CSc1nnc(Cc2ccc3c(c2)OCO3)o1.
What is the InChIKey of 1-[[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one?
The InChIKey is ZHTMNJMZFYJGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S/c1-8(16)6-20-13-15-14-12(19-13)5-9-2-3-10-11(4-9)18-7-17-10/h2-4H,5-7H2,1H3.
What are the key properties of 1-[[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one?
1-[[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one has a molecular weight of 292.32 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one is sourced from PubChem (CID 1467856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).