[(E)-3-sulfanylprop-2-enyl] acetate

C5H8O2S — CID 88596159

IUPAC[(E)-3-sulfanylprop-2-enyl] acetate
SMILESCC(=O)OC/C=C/S
InChIInChI=1S/C5H8O2S/c1-5(6)7-3-2-4-8/h2,4,8H,3H2,1H3/b4-2+
InChIKeyRJNNPWYQJMPJEV-DUXPYHPUSA-N
MW132.18 g/mol
LogP0.99
Rot. Bonds2

About [(E)-3-sulfanylprop-2-enyl] acetate

[(E)-3-sulfanylprop-2-enyl] acetate (PubChem CID 88596159) has the molecular formula C5H8O2S and a molecular weight of 132.18 g/mol. Its IUPAC name is [(E)-3-sulfanylprop-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-3-sulfanylprop-2-enyl] acetate
PubChem CID88596159
Molecular FormulaC5H8O2S
Molecular Weight132.18 g/mol
Exact Mass132.02
IUPAC Name[(E)-3-sulfanylprop-2-enyl] acetate
SMILESCC(=O)OC/C=C/S
InChIInChI=1S/C5H8O2S/c1-5(6)7-3-2-4-8/h2,4,8H,3H2,1H3/b4-2+
InChIKeyRJNNPWYQJMPJEV-DUXPYHPUSA-N
XLogP0.99
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.18
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(E)-3-sulfanylprop-2-enyl] acetate 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 [(E)-3-sulfanylprop-2-enyl] acetate?
The IUPAC name of [(E)-3-sulfanylprop-2-enyl] acetate (CID 88596159) is [(E)-3-sulfanylprop-2-enyl] acetate.
What is the SMILES notation for [(E)-3-sulfanylprop-2-enyl] acetate?
The canonical SMILES for [(E)-3-sulfanylprop-2-enyl] acetate is CC(=O)OC/C=C/S.
What is the InChIKey of [(E)-3-sulfanylprop-2-enyl] acetate?
The InChIKey is RJNNPWYQJMPJEV-DUXPYHPUSA-N. The full InChI is InChI=1S/C5H8O2S/c1-5(6)7-3-2-4-8/h2,4,8H,3H2,1H3/b4-2+.
What are the key properties of [(E)-3-sulfanylprop-2-enyl] acetate?
[(E)-3-sulfanylprop-2-enyl] acetate has a molecular weight of 132.18 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-sulfanylprop-2-enyl] acetate is sourced from PubChem (CID 88596159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).