3-prop-2-enylthiolane

C7H12S — CID 12759728

IUPAC3-prop-2-enylthiolane
SMILESC=CCC1CCSC1
InChIInChI=1S/C7H12S/c1-2-3-7-4-5-8-6-7/h2,7H,1,3-6H2
InChIKeyTWCIFIIBPOECNN-UHFFFAOYSA-N
MW128.24 g/mol
LogP2.32
Rot. Bonds2

About 3-prop-2-enylthiolane

3-prop-2-enylthiolane (PubChem CID 12759728) has the molecular formula C7H12S and a molecular weight of 128.24 g/mol. Its IUPAC name is 3-prop-2-enylthiolane.

Molecular Properties

Compound Name3-prop-2-enylthiolane
PubChem CID12759728
Molecular FormulaC7H12S
Molecular Weight128.24 g/mol
Exact Mass128.07
IUPAC Name3-prop-2-enylthiolane
SMILESC=CCC1CCSC1
InChIInChI=1S/C7H12S/c1-2-3-7-4-5-8-6-7/h2,7H,1,3-6H2
InChIKeyTWCIFIIBPOECNN-UHFFFAOYSA-N
XLogP2.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.24
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-prop-2-enylthiolane 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 3-prop-2-enylthiolane?
The IUPAC name of 3-prop-2-enylthiolane (CID 12759728) is 3-prop-2-enylthiolane.
What is the SMILES notation for 3-prop-2-enylthiolane?
The canonical SMILES for 3-prop-2-enylthiolane is C=CCC1CCSC1.
What is the InChIKey of 3-prop-2-enylthiolane?
The InChIKey is TWCIFIIBPOECNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12S/c1-2-3-7-4-5-8-6-7/h2,7H,1,3-6H2.
What are the key properties of 3-prop-2-enylthiolane?
3-prop-2-enylthiolane has a molecular weight of 128.24 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enylthiolane is sourced from PubChem (CID 12759728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).