prop-2-enyl 2-sulfanylacetate

C5H8O2S — CID 11480467

IUPACprop-2-enyl 2-sulfanylacetate
SMILESC=CCOC(=O)CS
InChIInChI=1S/C5H8O2S/c1-2-3-7-5(6)4-8/h2,8H,1,3-4H2
InChIKeyHXQIZSOBKJTOLW-UHFFFAOYSA-N
MW132.18 g/mol
LogP0.65
Rot. Bonds3

About prop-2-enyl 2-sulfanylacetate

prop-2-enyl 2-sulfanylacetate (PubChem CID 11480467) has the molecular formula C5H8O2S and a molecular weight of 132.18 g/mol. Its IUPAC name is prop-2-enyl 2-sulfanylacetate.

Molecular Properties

Compound Nameprop-2-enyl 2-sulfanylacetate
PubChem CID11480467
Molecular FormulaC5H8O2S
Molecular Weight132.18 g/mol
Exact Mass132.02
IUPAC Nameprop-2-enyl 2-sulfanylacetate
SMILESC=CCOC(=O)CS
InChIInChI=1S/C5H8O2S/c1-2-3-7-5(6)4-8/h2,8H,1,3-4H2
InChIKeyHXQIZSOBKJTOLW-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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze prop-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

Related Compounds

Ethyl 3-(methylthio)-2-propenoate, (2E)-
CID 5369325
Ethyl 3-(methylthio)-2-propenoate, (2Z)-
CID 5369326
Ethyl 3-methylsulfanylprop-2-enoate
CID 518791
Diallyl thiodiacetate
CID 22740
Ethyl 4-sulfanylbut-2-enoate
CID 73180768
(s)-(e)-2-Butenyl thioacetate
CID 87591930
(3-Fluoro-4-sulfanylbutyl) prop-2-enoate
CID 170123166
Prop-2-en-1-yl 2-sulfanylpropanoate
CID 548368
Ethyl trans-4-mercaptobutenoate
CID 13329742
Prop-2-enyl 2-(sulfanylmethyl)prop-2-enoate
CID 91382595
propyl 3-(methylthio)-(E)-2-propenoate
CID 18546539
[(E)-3-methylsulfinylprop-2-enyl] acetate
CID 11355659

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-sulfanylacetate?
The IUPAC name of prop-2-enyl 2-sulfanylacetate (CID 11480467) is prop-2-enyl 2-sulfanylacetate.
What is the SMILES notation for prop-2-enyl 2-sulfanylacetate?
The canonical SMILES for prop-2-enyl 2-sulfanylacetate is C=CCOC(=O)CS.
What is the InChIKey of prop-2-enyl 2-sulfanylacetate?
The InChIKey is HXQIZSOBKJTOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2S/c1-2-3-7-5(6)4-8/h2,8H,1,3-4H2.
What are the key properties of prop-2-enyl 2-sulfanylacetate?
prop-2-enyl 2-sulfanylacetate 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 prop-2-enyl 2-sulfanylacetate is sourced from PubChem (CID 11480467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).