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

C11H14N2O2S — CID 107924444

IUPAC4-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
SMILESCC1(C)CC1c1noc(C2CSCC2=O)n1
InChIInChI=1S/C11H14N2O2S/c1-11(2)3-7(11)9-12-10(15-13-9)6-4-16-5-8(6)14/h6-7H,3-5H2,1-2H3
InChIKeyVCWWMQZYKFWGCG-UHFFFAOYSA-N
MW238.31 g/mol
LogP1.98
Rot. Bonds2

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

4-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one (PubChem CID 107924444) has the molecular formula C11H14N2O2S and a molecular weight of 238.31 g/mol. Its IUPAC name is 4-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one.

Molecular Properties

Compound Name4-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
PubChem CID107924444
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC Name4-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
SMILESCC1(C)CC1c1noc(C2CSCC2=O)n1
InChIInChI=1S/C11H14N2O2S/c1-11(2)3-7(11)9-12-10(15-13-9)6-4-16-5-8(6)14/h6-7H,3-5H2,1-2H3
InChIKeyVCWWMQZYKFWGCG-UHFFFAOYSA-N
XLogP1.98
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)thiolan-3-one
CID 83201031
4-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
CID 83201118
4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)thiolan-3-one
CID 83201200
4-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
CID 107924599
4-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
CID 83201117
4-[3-(5-methylpyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
CID 83200950
4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
CID 83201600
4-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
CID 83200944
4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)thiolan-3-one
CID 83200939
4-[3-(3,5-dimethyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
CID 113365698
4-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
CID 83200610
4-[3-(3-ethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
CID 83201124

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one?
The IUPAC name of 4-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one (CID 107924444) is 4-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one.
What is the SMILES notation for 4-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one?
The canonical SMILES for 4-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one is CC1(C)CC1c1noc(C2CSCC2=O)n1.
What is the InChIKey of 4-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one?
The InChIKey is VCWWMQZYKFWGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S/c1-11(2)3-7(11)9-12-10(15-13-9)6-4-16-5-8(6)14/h6-7H,3-5H2,1-2H3.
What are the key properties of 4-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one?
4-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one has a molecular weight of 238.31 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one is sourced from PubChem (CID 107924444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).