prop-2-enyl 2-sulfanylpropanoate

C6H10O2S — CID 548368

IUPACprop-2-enyl 2-sulfanylpropanoate
SMILESC=CCOC(=O)C(C)S
InChIInChI=1S/C6H10O2S/c1-3-4-8-6(7)5(2)9/h3,5,9H,1,4H2,2H3
InChIKeyUTIYASJLWJJSCY-UHFFFAOYSA-N
MW146.21 g/mol
LogP1.03
Rot. Bonds3

About prop-2-enyl 2-sulfanylpropanoate

prop-2-enyl 2-sulfanylpropanoate (PubChem CID 548368) has the molecular formula C6H10O2S and a molecular weight of 146.21 g/mol. Its IUPAC name is prop-2-enyl 2-sulfanylpropanoate.

Molecular Properties

Compound Nameprop-2-enyl 2-sulfanylpropanoate
PubChem CID548368
Molecular FormulaC6H10O2S
Molecular Weight146.21 g/mol
Exact Mass146.04
IUPAC Nameprop-2-enyl 2-sulfanylpropanoate
SMILESC=CCOC(=O)C(C)S
InChIInChI=1S/C6H10O2S/c1-3-4-8-6(7)5(2)9/h3,5,9H,1,4H2,2H3
InChIKeyUTIYASJLWJJSCY-UHFFFAOYSA-N
XLogP1.03
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 ≤ 51.03
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'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-sulfanylpropanoate?
The IUPAC name of prop-2-enyl 2-sulfanylpropanoate (CID 548368) is prop-2-enyl 2-sulfanylpropanoate.
What is the SMILES notation for prop-2-enyl 2-sulfanylpropanoate?
The canonical SMILES for prop-2-enyl 2-sulfanylpropanoate is C=CCOC(=O)C(C)S.
What is the InChIKey of prop-2-enyl 2-sulfanylpropanoate?
The InChIKey is UTIYASJLWJJSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2S/c1-3-4-8-6(7)5(2)9/h3,5,9H,1,4H2,2H3.
What are the key properties of prop-2-enyl 2-sulfanylpropanoate?
prop-2-enyl 2-sulfanylpropanoate has a molecular weight of 146.21 g/mol, XLogP of 1.03, 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-sulfanylpropanoate is sourced from PubChem (CID 548368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).