[(E)-but-2-enyl] 2-sulfanylacetate

C6H10O2S — CID 87591930

IUPAC[(E)-but-2-enyl] 2-sulfanylacetate
SMILESC/C=C/COC(=O)CS
InChIInChI=1S/C6H10O2S/c1-2-3-4-8-6(7)5-9/h2-3,9H,4-5H2,1H3/b3-2+
InChIKeyABGDJRWUPPHACF-NSCUHMNNSA-N
MW146.21 g/mol
LogP1.04
Rot. Bonds3

About [(E)-but-2-enyl] 2-sulfanylacetate

[(E)-but-2-enyl] 2-sulfanylacetate (PubChem CID 87591930) has the molecular formula C6H10O2S and a molecular weight of 146.21 g/mol. Its IUPAC name is [(E)-but-2-enyl] 2-sulfanylacetate.

Molecular Properties

Compound Name[(E)-but-2-enyl] 2-sulfanylacetate
PubChem CID87591930
Molecular FormulaC6H10O2S
Molecular Weight146.21 g/mol
Exact Mass146.04
IUPAC Name[(E)-but-2-enyl] 2-sulfanylacetate
SMILESC/C=C/COC(=O)CS
InChIInChI=1S/C6H10O2S/c1-2-3-4-8-6(7)5-9/h2-3,9H,4-5H2,1H3/b3-2+
InChIKeyABGDJRWUPPHACF-NSCUHMNNSA-N
XLogP1.04
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.21
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(E)-but-2-enyl] 2-sulfanylacetate 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)-but-2-enyl] 2-sulfanylacetate?
The IUPAC name of [(E)-but-2-enyl] 2-sulfanylacetate (CID 87591930) is [(E)-but-2-enyl] 2-sulfanylacetate.
What is the SMILES notation for [(E)-but-2-enyl] 2-sulfanylacetate?
The canonical SMILES for [(E)-but-2-enyl] 2-sulfanylacetate is C/C=C/COC(=O)CS.
What is the InChIKey of [(E)-but-2-enyl] 2-sulfanylacetate?
The InChIKey is ABGDJRWUPPHACF-NSCUHMNNSA-N. The full InChI is InChI=1S/C6H10O2S/c1-2-3-4-8-6(7)5-9/h2-3,9H,4-5H2,1H3/b3-2+.
What are the key properties of [(E)-but-2-enyl] 2-sulfanylacetate?
[(E)-but-2-enyl] 2-sulfanylacetate has a molecular weight of 146.21 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-but-2-enyl] 2-sulfanylacetate is sourced from PubChem (CID 87591930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).