4-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one

C12H16N2O2S — CID 83201118

IUPAC4-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
SMILESCC1CCC(c2noc(C3CSCC3=O)n2)C1
InChIInChI=1S/C12H16N2O2S/c1-7-2-3-8(4-7)11-13-12(16-14-11)9-5-17-6-10(9)15/h7-9H,2-6H2,1H3
InChIKeyCRHLHJZXRPRJIW-UHFFFAOYSA-N
MW252.34 g/mol
LogP2.37
Rot. Bonds2

About 4-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one

4-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one (PubChem CID 83201118) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 4-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one.

Molecular Properties

Compound Name4-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
PubChem CID83201118
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name4-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
SMILESCC1CCC(c2noc(C3CSCC3=O)n2)C1
InChIInChI=1S/C12H16N2O2S/c1-7-2-3-8(4-7)11-13-12(16-14-11)9-5-17-6-10(9)15/h7-9H,2-6H2,1H3
InChIKeyCRHLHJZXRPRJIW-UHFFFAOYSA-N
XLogP2.37
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)thiolan-3-one
CID 83201031
4-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
CID 107924444
N-methyl-4-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
CID 83201490
4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)thiolan-3-one
CID 83201200
4-[3-(5-methylpyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
CID 83200950
4-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol
CID 83200871
3-(3-methylcyclopentyl)-5-[(3R)-piperidin-3-yl]-1,2,4-oxadiazole
CID 104911889
4-[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 63345383
4-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
CID 83201117
N-methyl-3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-amine
CID 65413630
4-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
CID 83200944
5-(4-methoxypyrrolidin-2-yl)-3-(3-methylcyclopentyl)-1,2,4-oxadiazole
CID 65401220

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one?
The IUPAC name of 4-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one (CID 83201118) is 4-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one.
What is the SMILES notation for 4-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one?
The canonical SMILES for 4-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one is CC1CCC(c2noc(C3CSCC3=O)n2)C1.
What is the InChIKey of 4-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one?
The InChIKey is CRHLHJZXRPRJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-7-2-3-8(4-7)11-13-12(16-14-11)9-5-17-6-10(9)15/h7-9H,2-6H2,1H3.
What are the key properties of 4-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one?
4-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one has a molecular weight of 252.34 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one is sourced from PubChem (CID 83201118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).