O-ethyl cyclopentene-1-carbothioate

C8H12OS — CID 141424554

IUPACO-ethyl cyclopentene-1-carbothioate
SMILESCCOC(=S)C1=CCCC1
InChIInChI=1S/C8H12OS/c1-2-9-8(10)7-5-3-4-6-7/h5H,2-4,6H2,1H3
InChIKeyOJVHDZDHWULJII-UHFFFAOYSA-N
MW156.25 g/mol
LogP2.46
Rot. Bonds2

About O-ethyl cyclopentene-1-carbothioate

O-ethyl cyclopentene-1-carbothioate (PubChem CID 141424554) has the molecular formula C8H12OS and a molecular weight of 156.25 g/mol. Its IUPAC name is O-ethyl cyclopentene-1-carbothioate.

Molecular Properties

Compound NameO-ethyl cyclopentene-1-carbothioate
PubChem CID141424554
Molecular FormulaC8H12OS
Molecular Weight156.25 g/mol
Exact Mass156.06
IUPAC NameO-ethyl cyclopentene-1-carbothioate
SMILESCCOC(=S)C1=CCCC1
InChIInChI=1S/C8H12OS/c1-2-9-8(10)7-5-3-4-6-7/h5H,2-4,6H2,1H3
InChIKeyOJVHDZDHWULJII-UHFFFAOYSA-N
XLogP2.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze O-ethyl cyclopentene-1-carbothioate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of O-ethyl cyclopentene-1-carbothioate?
The IUPAC name of O-ethyl cyclopentene-1-carbothioate (CID 141424554) is O-ethyl cyclopentene-1-carbothioate.
What is the SMILES notation for O-ethyl cyclopentene-1-carbothioate?
The canonical SMILES for O-ethyl cyclopentene-1-carbothioate is CCOC(=S)C1=CCCC1.
What is the InChIKey of O-ethyl cyclopentene-1-carbothioate?
The InChIKey is OJVHDZDHWULJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12OS/c1-2-9-8(10)7-5-3-4-6-7/h5H,2-4,6H2,1H3.
What are the key properties of O-ethyl cyclopentene-1-carbothioate?
O-ethyl cyclopentene-1-carbothioate has a molecular weight of 156.25 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl cyclopentene-1-carbothioate is sourced from PubChem (CID 141424554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).