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

C13H18N2O2S — CID 112753696

IUPAC3-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
SMILESO=C1CCCC(c2nc(C3CCCCS3)no2)C1
InChIInChI=1S/C13H18N2O2S/c16-10-5-3-4-9(8-10)13-14-12(15-17-13)11-6-1-2-7-18-11/h9,11H,1-8H2
InChIKeyUAKHPVUSMYUFDR-UHFFFAOYSA-N
MW266.37 g/mol
LogP3.25
Rot. Bonds2

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

3-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one (PubChem CID 112753696) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 3-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one.

Molecular Properties

Compound Name3-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
PubChem CID112753696
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name3-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
SMILESO=C1CCCC(c2nc(C3CCCCS3)no2)C1
InChIInChI=1S/C13H18N2O2S/c16-10-5-3-4-9(8-10)13-14-12(15-17-13)11-6-1-2-7-18-11/h9,11H,1-8H2
InChIKeyUAKHPVUSMYUFDR-UHFFFAOYSA-N
XLogP3.25
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
CID 80639037
5-[(3S)-piperidin-3-yl]-3-(thiolan-2-yl)-1,2,4-oxadiazole
CID 104911980
2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
CID 106526057
2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylic acid
CID 80621211
(1S)-1-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]ethanol
CID 80637584
N-ethyl-2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 80637975
5-(1,2,3,4-tetrahydroquinolin-3-yl)-3-(thiolan-2-yl)-1,2,4-oxadiazole
CID 106902692
5-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)pyrrolidin-2-one
CID 128922331
N-ethyl-4-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
CID 83201081
2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 80620093
2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
CID 79965609
3-chloro-5-(thian-2-yl)-1,2,4-oxadiazole
CID 112572106

Frequently Asked Questions

What is the IUPAC name of 3-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one?
The IUPAC name of 3-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one (CID 112753696) is 3-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one.
What is the SMILES notation for 3-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one?
The canonical SMILES for 3-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one is O=C1CCCC(c2nc(C3CCCCS3)no2)C1.
What is the InChIKey of 3-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one?
The InChIKey is UAKHPVUSMYUFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c16-10-5-3-4-9(8-10)13-14-12(15-17-13)11-6-1-2-7-18-11/h9,11H,1-8H2.
What are the key properties of 3-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one?
3-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one has a molecular weight of 266.37 g/mol, XLogP of 3.25, 2 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]cyclohexan-1-one is sourced from PubChem (CID 112753696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).