3-(1-ethoxycyclopentyl)-2H-1,2,4-oxadiazole-5-thione

C9H14N2O2S — CID 116779617

IUPAC3-(1-ethoxycyclopentyl)-2H-1,2,4-oxadiazole-5-thione
SMILESCCOC1(c2nc(=S)o[nH]2)CCCC1
InChIInChI=1S/C9H14N2O2S/c1-2-12-9(5-3-4-6-9)7-10-8(14)13-11-7/h2-6H2,1H3,(H,10,11,14)
InChIKeyWBXAMLYCJDIZIU-UHFFFAOYSA-N
MW214.29 g/mol
LogP2.54
Rot. Bonds3

About 3-(1-ethoxycyclopentyl)-2H-1,2,4-oxadiazole-5-thione

3-(1-ethoxycyclopentyl)-2H-1,2,4-oxadiazole-5-thione (PubChem CID 116779617) has the molecular formula C9H14N2O2S and a molecular weight of 214.29 g/mol. Its IUPAC name is 3-(1-ethoxycyclopentyl)-2H-1,2,4-oxadiazole-5-thione.

Molecular Properties

Compound Name3-(1-ethoxycyclopentyl)-2H-1,2,4-oxadiazole-5-thione
PubChem CID116779617
Molecular FormulaC9H14N2O2S
Molecular Weight214.29 g/mol
Exact Mass214.08
IUPAC Name3-(1-ethoxycyclopentyl)-2H-1,2,4-oxadiazole-5-thione
SMILESCCOC1(c2nc(=S)o[nH]2)CCCC1
InChIInChI=1S/C9H14N2O2S/c1-2-12-9(5-3-4-6-9)7-10-8(14)13-11-7/h2-6H2,1H3,(H,10,11,14)
InChIKeyWBXAMLYCJDIZIU-UHFFFAOYSA-N
XLogP2.54
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-ethoxycyclopentyl)-2H-1,2,4-oxadiazole-5-thione?
The IUPAC name of 3-(1-ethoxycyclopentyl)-2H-1,2,4-oxadiazole-5-thione (CID 116779617) is 3-(1-ethoxycyclopentyl)-2H-1,2,4-oxadiazole-5-thione.
What is the SMILES notation for 3-(1-ethoxycyclopentyl)-2H-1,2,4-oxadiazole-5-thione?
The canonical SMILES for 3-(1-ethoxycyclopentyl)-2H-1,2,4-oxadiazole-5-thione is CCOC1(c2nc(=S)o[nH]2)CCCC1.
What is the InChIKey of 3-(1-ethoxycyclopentyl)-2H-1,2,4-oxadiazole-5-thione?
The InChIKey is WBXAMLYCJDIZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S/c1-2-12-9(5-3-4-6-9)7-10-8(14)13-11-7/h2-6H2,1H3,(H,10,11,14).
What are the key properties of 3-(1-ethoxycyclopentyl)-2H-1,2,4-oxadiazole-5-thione?
3-(1-ethoxycyclopentyl)-2H-1,2,4-oxadiazole-5-thione has a molecular weight of 214.29 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethoxycyclopentyl)-2H-1,2,4-oxadiazole-5-thione is sourced from PubChem (CID 116779617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).