3-prop-2-enyl-5-(thiolan-3-yl)-1,2,4-oxadiazole

C9H12N2OS — CID 130660248

IUPAC3-prop-2-enyl-5-(thiolan-3-yl)-1,2,4-oxadiazole
SMILESC=CCc1noc(C2CCSC2)n1
InChIInChI=1S/C9H12N2OS/c1-2-3-8-10-9(12-11-8)7-4-5-13-6-7/h2,7H,1,3-6H2
InChIKeyUSFDPRILKKXLHJ-UHFFFAOYSA-N
MW196.27 g/mol
LogP2.02
Rot. Bonds3

About 3-prop-2-enyl-5-(thiolan-3-yl)-1,2,4-oxadiazole

3-prop-2-enyl-5-(thiolan-3-yl)-1,2,4-oxadiazole (PubChem CID 130660248) has the molecular formula C9H12N2OS and a molecular weight of 196.27 g/mol. Its IUPAC name is 3-prop-2-enyl-5-(thiolan-3-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-prop-2-enyl-5-(thiolan-3-yl)-1,2,4-oxadiazole
PubChem CID130660248
Molecular FormulaC9H12N2OS
Molecular Weight196.27 g/mol
Exact Mass196.07
IUPAC Name3-prop-2-enyl-5-(thiolan-3-yl)-1,2,4-oxadiazole
SMILESC=CCc1noc(C2CCSC2)n1
InChIInChI=1S/C9H12N2OS/c1-2-3-8-10-9(12-11-8)7-4-5-13-6-7/h2,7H,1,3-6H2
InChIKeyUSFDPRILKKXLHJ-UHFFFAOYSA-N
XLogP2.02
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-propyl-5-(thiolan-3-yl)-1,2,4-oxadiazole
CID 130693534
5-(2,2-dimethylcyclopropyl)-3-prop-2-enyl-1,2,4-oxadiazole
CID 131132193
3-iodo-5-(thiolan-3-yl)-1,2,4-oxadiazole
CID 112572491
5-[(2R)-oxolan-2-yl]-3-prop-2-enyl-1,2,4-oxadiazole
CID 130611413
3-[5-(thian-4-yl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 115077211
N',N'-diethyl-1-[5-(thiolan-3-yl)-1,2,4-oxadiazol-3-yl]ethane-1,2-diamine
CID 113435593
5-cyclopropyl-3-(methylsulfonylmethyl)-1,2,4-oxadiazole
CID 47395992
2-morpholin-4-yl-1-[5-(thiolan-3-yl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 104636222
2-[2-(thiolan-3-yl)-1,3-oxazol-4-yl]ethanol
CID 115082019
5-cyclopropyl-3-(cyclopropylmethyl)-1,2,4-oxadiazole
CID 130718798
1-[2-(thiolan-3-yl)-1,3-oxazol-4-yl]propan-2-amine
CID 115082089
N-methyl-2-[2-(thiolan-3-yl)-1,3-oxazol-4-yl]ethanamine
CID 115082088

Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enyl-5-(thiolan-3-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-prop-2-enyl-5-(thiolan-3-yl)-1,2,4-oxadiazole (CID 130660248) is 3-prop-2-enyl-5-(thiolan-3-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-prop-2-enyl-5-(thiolan-3-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-prop-2-enyl-5-(thiolan-3-yl)-1,2,4-oxadiazole is C=CCc1noc(C2CCSC2)n1.
What is the InChIKey of 3-prop-2-enyl-5-(thiolan-3-yl)-1,2,4-oxadiazole?
The InChIKey is USFDPRILKKXLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2OS/c1-2-3-8-10-9(12-11-8)7-4-5-13-6-7/h2,7H,1,3-6H2.
What are the key properties of 3-prop-2-enyl-5-(thiolan-3-yl)-1,2,4-oxadiazole?
3-prop-2-enyl-5-(thiolan-3-yl)-1,2,4-oxadiazole has a molecular weight of 196.27 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enyl-5-(thiolan-3-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 130660248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).