3-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one

C11H16N2O2S2 — CID 79966380

IUPAC3-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one
SMILESCCC(C(C)=O)c1nc(C2CSCCS2)no1
InChIInChI=1S/C11H16N2O2S2/c1-3-8(7(2)14)11-12-10(13-15-11)9-6-16-4-5-17-9/h8-9H,3-6H2,1-2H3
InChIKeyZPOMDVXIOPYRQV-UHFFFAOYSA-N
MW272.39 g/mol
LogP2.67
Rot. Bonds4

About 3-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one

3-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one (PubChem CID 79966380) has the molecular formula C11H16N2O2S2 and a molecular weight of 272.39 g/mol. Its IUPAC name is 3-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one.

Molecular Properties

Compound Name3-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one
PubChem CID79966380
Molecular FormulaC11H16N2O2S2
Molecular Weight272.39 g/mol
Exact Mass272.07
IUPAC Name3-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one
SMILESCCC(C(C)=O)c1nc(C2CSCCS2)no1
InChIInChI=1S/C11H16N2O2S2/c1-3-8(7(2)14)11-12-10(13-15-11)9-6-16-4-5-17-9/h8-9H,3-6H2,1-2H3
InChIKeyZPOMDVXIOPYRQV-UHFFFAOYSA-N
XLogP2.67
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 80637565
1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 79972361
1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 79971098
4-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 79965608
1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 79966384
2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4,4-dimethylpentan-1-amine
CID 107473492
ethyl 2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]butanoate
CID 80620640
2-[[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 81073059
3-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 106602043
2-[[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
CID 79965512
(1S)-1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-phenylpropan-1-amine
CID 104983480
3-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 80637950

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one?
The IUPAC name of 3-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one (CID 79966380) is 3-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one.
What is the SMILES notation for 3-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one?
The canonical SMILES for 3-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one is CCC(C(C)=O)c1nc(C2CSCCS2)no1.
What is the InChIKey of 3-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one?
The InChIKey is ZPOMDVXIOPYRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S2/c1-3-8(7(2)14)11-12-10(13-15-11)9-6-16-4-5-17-9/h8-9H,3-6H2,1-2H3.
What are the key properties of 3-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one?
3-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one has a molecular weight of 272.39 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one is sourced from PubChem (CID 79966380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).