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

C10H14N2O2S2 — CID 79965608

IUPAC4-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCC(=O)CCc1nc(C2CSCCS2)no1
InChIInChI=1S/C10H14N2O2S2/c1-7(13)2-3-9-11-10(12-14-9)8-6-15-4-5-16-8/h8H,2-6H2,1H3
InChIKeyULNCREARSRAMNC-UHFFFAOYSA-N
MW258.37 g/mol
LogP2.11
Rot. Bonds4

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

4-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one (PubChem CID 79965608) has the molecular formula C10H14N2O2S2 and a molecular weight of 258.37 g/mol. Its IUPAC name is 4-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one.

Molecular Properties

Compound Name4-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
PubChem CID79965608
Molecular FormulaC10H14N2O2S2
Molecular Weight258.37 g/mol
Exact Mass258.05
IUPAC Name4-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCC(=O)CCc1nc(C2CSCCS2)no1
InChIInChI=1S/C10H14N2O2S2/c1-7(13)2-3-9-11-10(12-14-9)8-6-15-4-5-16-8/h8H,2-6H2,1H3
InChIKeyULNCREARSRAMNC-UHFFFAOYSA-N
XLogP2.11
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]hexan-1-amine
CID 79973347
4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)butan-2-one
CID 63346459
1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 79966384
3-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 79966380
3-[2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]-4-methylpentan-1-amine
CID 79970758
1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-amine
CID 79965613
1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
CID 79966285
4-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine
CID 79966386
5-(azetidin-3-ylmethyl)-3-(1,4-dithian-2-yl)-1,2,4-oxadiazole
CID 79971460
1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-N,3-dimethylbutan-2-amine
CID 79966094
2-[[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 81073059
4-[3-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]propyl]-1,3-thiazol-2-amine
CID 80655978

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The IUPAC name of 4-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one (CID 79965608) is 4-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one.
What is the SMILES notation for 4-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The canonical SMILES for 4-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one is CC(=O)CCc1nc(C2CSCCS2)no1.
What is the InChIKey of 4-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The InChIKey is ULNCREARSRAMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S2/c1-7(13)2-3-9-11-10(12-14-9)8-6-15-4-5-16-8/h8H,2-6H2,1H3.
What are the key properties of 4-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
4-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one has a molecular weight of 258.37 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one is sourced from PubChem (CID 79965608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).