3-ethenylthiolan-2-one

C6H8OS — CID 20697157

IUPAC3-ethenylthiolan-2-one
SMILESC=CC1CCSC1=O
InChIInChI=1S/C6H8OS/c1-2-5-3-4-8-6(5)7/h2,5H,1,3-4H2
InChIKeyDAZNHTWMWCBOJA-UHFFFAOYSA-N
MW128.20 g/mol
LogP1.45
Rot. Bonds1

About 3-ethenylthiolan-2-one

3-ethenylthiolan-2-one (PubChem CID 20697157) has the molecular formula C6H8OS and a molecular weight of 128.20 g/mol. Its IUPAC name is 3-ethenylthiolan-2-one.

Molecular Properties

Compound Name3-ethenylthiolan-2-one
PubChem CID20697157
Molecular FormulaC6H8OS
Molecular Weight128.20 g/mol
Exact Mass128.03
IUPAC Name3-ethenylthiolan-2-one
SMILESC=CC1CCSC1=O
InChIInChI=1S/C6H8OS/c1-2-5-3-4-8-6(5)7/h2,5H,1,3-4H2
InChIKeyDAZNHTWMWCBOJA-UHFFFAOYSA-N
XLogP1.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.20
LogP ≤ 51.45
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 3-ethenylthiolan-2-one?
The IUPAC name of 3-ethenylthiolan-2-one (CID 20697157) is 3-ethenylthiolan-2-one.
What is the SMILES notation for 3-ethenylthiolan-2-one?
The canonical SMILES for 3-ethenylthiolan-2-one is C=CC1CCSC1=O.
What is the InChIKey of 3-ethenylthiolan-2-one?
The InChIKey is DAZNHTWMWCBOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8OS/c1-2-5-3-4-8-6(5)7/h2,5H,1,3-4H2.
What are the key properties of 3-ethenylthiolan-2-one?
3-ethenylthiolan-2-one has a molecular weight of 128.20 g/mol, XLogP of 1.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenylthiolan-2-one is sourced from PubChem (CID 20697157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).