1-sulfanylprop-2-enyl acetate

C5H8O2S — CID 88596158

IUPAC1-sulfanylprop-2-enyl acetate
SMILESC=CC(S)OC(C)=O
InChIInChI=1S/C5H8O2S/c1-3-5(8)7-4(2)6/h3,5,8H,1H2,2H3
InChIKeyRYDBEHLCTUHVJP-UHFFFAOYSA-N
MW132.18 g/mol
LogP0.99
Rot. Bonds2

About 1-sulfanylprop-2-enyl acetate

1-sulfanylprop-2-enyl acetate (PubChem CID 88596158) has the molecular formula C5H8O2S and a molecular weight of 132.18 g/mol. Its IUPAC name is 1-sulfanylprop-2-enyl acetate.

Molecular Properties

Compound Name1-sulfanylprop-2-enyl acetate
PubChem CID88596158
Molecular FormulaC5H8O2S
Molecular Weight132.18 g/mol
Exact Mass132.02
IUPAC Name1-sulfanylprop-2-enyl acetate
SMILESC=CC(S)OC(C)=O
InChIInChI=1S/C5H8O2S/c1-3-5(8)7-4(2)6/h3,5,8H,1H2,2H3
InChIKeyRYDBEHLCTUHVJP-UHFFFAOYSA-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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 1-sulfanylprop-2-enyl acetate?
The IUPAC name of 1-sulfanylprop-2-enyl acetate (CID 88596158) is 1-sulfanylprop-2-enyl acetate.
What is the SMILES notation for 1-sulfanylprop-2-enyl acetate?
The canonical SMILES for 1-sulfanylprop-2-enyl acetate is C=CC(S)OC(C)=O.
What is the InChIKey of 1-sulfanylprop-2-enyl acetate?
The InChIKey is RYDBEHLCTUHVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2S/c1-3-5(8)7-4(2)6/h3,5,8H,1H2,2H3.
What are the key properties of 1-sulfanylprop-2-enyl acetate?
1-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 1-sulfanylprop-2-enyl acetate is sourced from PubChem (CID 88596158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).