3-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one

C11H16N2O2S — CID 80637950

IUPAC3-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCC(=O)C(C)c1nc(C2CCCCS2)no1
InChIInChI=1S/C11H16N2O2S/c1-7(8(2)14)11-12-10(13-15-11)9-5-3-4-6-16-9/h7,9H,3-6H2,1-2H3
InChIKeySUXGYDOVMQDGMM-UHFFFAOYSA-N
MW240.33 g/mol
LogP2.72
Rot. Bonds3

About 3-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one

3-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one (PubChem CID 80637950) has the molecular formula C11H16N2O2S and a molecular weight of 240.33 g/mol. Its IUPAC name is 3-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one.

Molecular Properties

Compound Name3-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
PubChem CID80637950
Molecular FormulaC11H16N2O2S
Molecular Weight240.33 g/mol
Exact Mass240.09
IUPAC Name3-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCC(=O)C(C)c1nc(C2CCCCS2)no1
InChIInChI=1S/C11H16N2O2S/c1-7(8(2)14)11-12-10(13-15-11)9-5-3-4-6-16-9/h7,9H,3-6H2,1-2H3
InChIKeySUXGYDOVMQDGMM-UHFFFAOYSA-N
XLogP2.72
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The IUPAC name of 3-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one (CID 80637950) is 3-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one.
What is the SMILES notation for 3-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The canonical SMILES for 3-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one is CC(=O)C(C)c1nc(C2CCCCS2)no1.
What is the InChIKey of 3-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The InChIKey is SUXGYDOVMQDGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S/c1-7(8(2)14)11-12-10(13-15-11)9-5-3-4-6-16-9/h7,9H,3-6H2,1-2H3.
What are the key properties of 3-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
3-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one has a molecular weight of 240.33 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one is sourced from PubChem (CID 80637950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).