3-methylsulfanylprop-1-enyl acetate

C6H10O2S — CID 54439354

IUPAC3-methylsulfanylprop-1-enyl acetate
SMILESCSCC=COC(C)=O
InChIInChI=1S/C6H10O2S/c1-6(7)8-4-3-5-9-2/h3-4H,5H2,1-2H3
InChIKeyWMZIJLPSCAWOQF-UHFFFAOYSA-N
MW146.21 g/mol
LogP1.43
Rot. Bonds3

About 3-methylsulfanylprop-1-enyl acetate

3-methylsulfanylprop-1-enyl acetate (PubChem CID 54439354) has the molecular formula C6H10O2S and a molecular weight of 146.21 g/mol. Its IUPAC name is 3-methylsulfanylprop-1-enyl acetate.

Molecular Properties

Compound Name3-methylsulfanylprop-1-enyl acetate
PubChem CID54439354
Molecular FormulaC6H10O2S
Molecular Weight146.21 g/mol
Exact Mass146.04
IUPAC Name3-methylsulfanylprop-1-enyl acetate
SMILESCSCC=COC(C)=O
InChIInChI=1S/C6H10O2S/c1-6(7)8-4-3-5-9-2/h3-4H,5H2,1-2H3
InChIKeyWMZIJLPSCAWOQF-UHFFFAOYSA-N
XLogP1.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.21
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanylprop-1-enyl acetate?
The IUPAC name of 3-methylsulfanylprop-1-enyl acetate (CID 54439354) is 3-methylsulfanylprop-1-enyl acetate.
What is the SMILES notation for 3-methylsulfanylprop-1-enyl acetate?
The canonical SMILES for 3-methylsulfanylprop-1-enyl acetate is CSCC=COC(C)=O.
What is the InChIKey of 3-methylsulfanylprop-1-enyl acetate?
The InChIKey is WMZIJLPSCAWOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2S/c1-6(7)8-4-3-5-9-2/h3-4H,5H2,1-2H3.
What are the key properties of 3-methylsulfanylprop-1-enyl acetate?
3-methylsulfanylprop-1-enyl acetate has a molecular weight of 146.21 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanylprop-1-enyl acetate is sourced from PubChem (CID 54439354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).