S-ethyl 5-ethenylcyclopentene-1-carbothioate

C10H14OS — CID 11423956

IUPACS-ethyl 5-ethenylcyclopentene-1-carbothioate
SMILESC=CC1CCC=C1C(=O)SCC
InChIInChI=1S/C10H14OS/c1-3-8-6-5-7-9(8)10(11)12-4-2/h3,7-8H,1,4-6H2,2H3
InChIKeyQETCJMVRHCZBCG-UHFFFAOYSA-N
MW182.29 g/mol
LogP2.79
Rot. Bonds3

About S-ethyl 5-ethenylcyclopentene-1-carbothioate

S-ethyl 5-ethenylcyclopentene-1-carbothioate (PubChem CID 11423956) has the molecular formula C10H14OS and a molecular weight of 182.29 g/mol. Its IUPAC name is S-ethyl 5-ethenylcyclopentene-1-carbothioate.

Molecular Properties

Compound NameS-ethyl 5-ethenylcyclopentene-1-carbothioate
PubChem CID11423956
Molecular FormulaC10H14OS
Molecular Weight182.29 g/mol
Exact Mass182.08
IUPAC NameS-ethyl 5-ethenylcyclopentene-1-carbothioate
SMILESC=CC1CCC=C1C(=O)SCC
InChIInChI=1S/C10H14OS/c1-3-8-6-5-7-9(8)10(11)12-4-2/h3,7-8H,1,4-6H2,2H3
InChIKeyQETCJMVRHCZBCG-UHFFFAOYSA-N
XLogP2.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.29
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-ethyl 5-ethenylcyclopentene-1-carbothioate?
The IUPAC name of S-ethyl 5-ethenylcyclopentene-1-carbothioate (CID 11423956) is S-ethyl 5-ethenylcyclopentene-1-carbothioate.
What is the SMILES notation for S-ethyl 5-ethenylcyclopentene-1-carbothioate?
The canonical SMILES for S-ethyl 5-ethenylcyclopentene-1-carbothioate is C=CC1CCC=C1C(=O)SCC.
What is the InChIKey of S-ethyl 5-ethenylcyclopentene-1-carbothioate?
The InChIKey is QETCJMVRHCZBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14OS/c1-3-8-6-5-7-9(8)10(11)12-4-2/h3,7-8H,1,4-6H2,2H3.
What are the key properties of S-ethyl 5-ethenylcyclopentene-1-carbothioate?
S-ethyl 5-ethenylcyclopentene-1-carbothioate has a molecular weight of 182.29 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 5-ethenylcyclopentene-1-carbothioate is sourced from PubChem (CID 11423956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).