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

C12H10N2O4S — CID 1084440

IUPAC1-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one
SMILESCC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1
InChIInChI=1S/C12H10N2O4S/c1-7(15)5-19-12-14-13-11(18-12)8-2-3-9-10(4-8)17-6-16-9/h2-4H,5-6H2,1H3
InChIKeyNUGZXTKAEJLTTP-UHFFFAOYSA-N
MW278.29 g/mol
LogP2.15
Rot. Bonds4

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

1-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one (PubChem CID 1084440) has the molecular formula C12H10N2O4S and a molecular weight of 278.29 g/mol. Its IUPAC name is 1-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one.

Molecular Properties

Compound Name1-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one
PubChem CID1084440
Molecular FormulaC12H10N2O4S
Molecular Weight278.29 g/mol
Exact Mass278.04
IUPAC Name1-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one
SMILESCC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1
InChIInChI=1S/C12H10N2O4S/c1-7(15)5-19-12-14-13-11(18-12)8-2-3-9-10(4-8)17-6-16-9/h2-4H,5-6H2,1H3
InChIKeyNUGZXTKAEJLTTP-UHFFFAOYSA-N
XLogP2.15
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 52.15
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-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one?
The IUPAC name of 1-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one (CID 1084440) is 1-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one.
What is the SMILES notation for 1-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one?
The canonical SMILES for 1-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one is CC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1.
What is the InChIKey of 1-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one?
The InChIKey is NUGZXTKAEJLTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4S/c1-7(15)5-19-12-14-13-11(18-12)8-2-3-9-10(4-8)17-6-16-9/h2-4H,5-6H2,1H3.
What are the key properties of 1-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one?
1-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one has a molecular weight of 278.29 g/mol, XLogP of 2.15, 4 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-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one is sourced from PubChem (CID 1084440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).