[(E)-1-ethylsulfanylprop-1-enyl] acetate

C7H12O2S — CID 23263313

IUPAC[(E)-1-ethylsulfanylprop-1-enyl] acetate
SMILESC/C=C(\OC(C)=O)SCC
InChIInChI=1S/C7H12O2S/c1-4-7(10-5-2)9-6(3)8/h4H,5H2,1-3H3/b7-4+
InChIKeyOWKHHIMGZWIZTJ-QPJJXVBHSA-N
MW160.24 g/mol
LogP2.16
Rot. Bonds3

About [(E)-1-ethylsulfanylprop-1-enyl] acetate

[(E)-1-ethylsulfanylprop-1-enyl] acetate (PubChem CID 23263313) has the molecular formula C7H12O2S and a molecular weight of 160.24 g/mol. Its IUPAC name is [(E)-1-ethylsulfanylprop-1-enyl] acetate.

Molecular Properties

Compound Name[(E)-1-ethylsulfanylprop-1-enyl] acetate
PubChem CID23263313
Molecular FormulaC7H12O2S
Molecular Weight160.24 g/mol
Exact Mass160.06
IUPAC Name[(E)-1-ethylsulfanylprop-1-enyl] acetate
SMILESC/C=C(\OC(C)=O)SCC
InChIInChI=1S/C7H12O2S/c1-4-7(10-5-2)9-6(3)8/h4H,5H2,1-3H3/b7-4+
InChIKeyOWKHHIMGZWIZTJ-QPJJXVBHSA-N
XLogP2.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 52.16
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 [(E)-1-ethylsulfanylprop-1-enyl] acetate?
The IUPAC name of [(E)-1-ethylsulfanylprop-1-enyl] acetate (CID 23263313) is [(E)-1-ethylsulfanylprop-1-enyl] acetate.
What is the SMILES notation for [(E)-1-ethylsulfanylprop-1-enyl] acetate?
The canonical SMILES for [(E)-1-ethylsulfanylprop-1-enyl] acetate is C/C=C(\OC(C)=O)SCC.
What is the InChIKey of [(E)-1-ethylsulfanylprop-1-enyl] acetate?
The InChIKey is OWKHHIMGZWIZTJ-QPJJXVBHSA-N. The full InChI is InChI=1S/C7H12O2S/c1-4-7(10-5-2)9-6(3)8/h4H,5H2,1-3H3/b7-4+.
What are the key properties of [(E)-1-ethylsulfanylprop-1-enyl] acetate?
[(E)-1-ethylsulfanylprop-1-enyl] acetate has a molecular weight of 160.24 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-ethylsulfanylprop-1-enyl] acetate is sourced from PubChem (CID 23263313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).