4-but-3-enyl-1,3-oxathiolane

C7H12OS — CID 70453120

IUPAC4-but-3-enyl-1,3-oxathiolane
SMILESC=CCCC1COCS1
InChIInChI=1S/C7H12OS/c1-2-3-4-7-5-8-6-9-7/h2,7H,1,3-6H2
InChIKeyFOQZFMXQKWDJQQ-UHFFFAOYSA-N
MW144.24 g/mol
LogP2.04
Rot. Bonds3

About 4-but-3-enyl-1,3-oxathiolane

4-but-3-enyl-1,3-oxathiolane (PubChem CID 70453120) has the molecular formula C7H12OS and a molecular weight of 144.24 g/mol. Its IUPAC name is 4-but-3-enyl-1,3-oxathiolane.

Molecular Properties

Compound Name4-but-3-enyl-1,3-oxathiolane
PubChem CID70453120
Molecular FormulaC7H12OS
Molecular Weight144.24 g/mol
Exact Mass144.06
IUPAC Name4-but-3-enyl-1,3-oxathiolane
SMILESC=CCCC1COCS1
InChIInChI=1S/C7H12OS/c1-2-3-4-7-5-8-6-9-7/h2,7H,1,3-6H2
InChIKeyFOQZFMXQKWDJQQ-UHFFFAOYSA-N
XLogP2.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.24
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-but-3-enyl-1,3-oxathiolane?
The IUPAC name of 4-but-3-enyl-1,3-oxathiolane (CID 70453120) is 4-but-3-enyl-1,3-oxathiolane.
What is the SMILES notation for 4-but-3-enyl-1,3-oxathiolane?
The canonical SMILES for 4-but-3-enyl-1,3-oxathiolane is C=CCCC1COCS1.
What is the InChIKey of 4-but-3-enyl-1,3-oxathiolane?
The InChIKey is FOQZFMXQKWDJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12OS/c1-2-3-4-7-5-8-6-9-7/h2,7H,1,3-6H2.
What are the key properties of 4-but-3-enyl-1,3-oxathiolane?
4-but-3-enyl-1,3-oxathiolane has a molecular weight of 144.24 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-enyl-1,3-oxathiolane is sourced from PubChem (CID 70453120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).