2-sulfanylethyl prop-2-enoate

C5H8O2S — CID 11083924

IUPAC2-sulfanylethyl prop-2-enoate
SMILESC=CC(=O)OCCS
InChIInChI=1S/C5H8O2S/c1-2-5(6)7-3-4-8/h2,8H,1,3-4H2
InChIKeyABZJDNLKVWSLPM-UHFFFAOYSA-N
MW132.18 g/mol
LogP0.65
Rot. Bonds3

About 2-sulfanylethyl prop-2-enoate

2-sulfanylethyl prop-2-enoate (PubChem CID 11083924) has the molecular formula C5H8O2S and a molecular weight of 132.18 g/mol. Its IUPAC name is 2-sulfanylethyl prop-2-enoate.

Molecular Properties

Compound Name2-sulfanylethyl prop-2-enoate
PubChem CID11083924
Molecular FormulaC5H8O2S
Molecular Weight132.18 g/mol
Exact Mass132.02
IUPAC Name2-sulfanylethyl prop-2-enoate
SMILESC=CC(=O)OCCS
InChIInChI=1S/C5H8O2S/c1-2-5(6)7-3-4-8/h2,8H,1,3-4H2
InChIKeyABZJDNLKVWSLPM-UHFFFAOYSA-N
XLogP0.65
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.18
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-sulfanylethyl prop-2-enoate 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 2-sulfanylethyl prop-2-enoate?
The IUPAC name of 2-sulfanylethyl prop-2-enoate (CID 11083924) is 2-sulfanylethyl prop-2-enoate.
What is the SMILES notation for 2-sulfanylethyl prop-2-enoate?
The canonical SMILES for 2-sulfanylethyl prop-2-enoate is C=CC(=O)OCCS.
What is the InChIKey of 2-sulfanylethyl prop-2-enoate?
The InChIKey is ABZJDNLKVWSLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2S/c1-2-5(6)7-3-4-8/h2,8H,1,3-4H2.
What are the key properties of 2-sulfanylethyl prop-2-enoate?
2-sulfanylethyl prop-2-enoate has a molecular weight of 132.18 g/mol, XLogP of 0.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylethyl prop-2-enoate is sourced from PubChem (CID 11083924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).