[(E)-3-(4-methylpent-3-enylsulfanyl)prop-2-enyl] acetate

C11H18O2S — CID 19843676

IUPAC[(E)-3-(4-methylpent-3-enylsulfanyl)prop-2-enyl] acetate
SMILESCC(=O)OC/C=C/SCCC=C(C)C
InChIInChI=1S/C11H18O2S/c1-10(2)6-4-8-14-9-5-7-13-11(3)12/h5-6,9H,4,7-8H2,1-3H3/b9-5+
InChIKeyPNUNXZZVXCAJLM-WEVVVXLNSA-N
MW214.33 g/mol
LogP3.15
Rot. Bonds6

About [(E)-3-(4-methylpent-3-enylsulfanyl)prop-2-enyl] acetate

[(E)-3-(4-methylpent-3-enylsulfanyl)prop-2-enyl] acetate (PubChem CID 19843676) has the molecular formula C11H18O2S and a molecular weight of 214.33 g/mol. Its IUPAC name is [(E)-3-(4-methylpent-3-enylsulfanyl)prop-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-3-(4-methylpent-3-enylsulfanyl)prop-2-enyl] acetate
PubChem CID19843676
Molecular FormulaC11H18O2S
Molecular Weight214.33 g/mol
Exact Mass214.10
IUPAC Name[(E)-3-(4-methylpent-3-enylsulfanyl)prop-2-enyl] acetate
SMILESCC(=O)OC/C=C/SCCC=C(C)C
InChIInChI=1S/C11H18O2S/c1-10(2)6-4-8-14-9-5-7-13-11(3)12/h5-6,9H,4,7-8H2,1-3H3/b9-5+
InChIKeyPNUNXZZVXCAJLM-WEVVVXLNSA-N
XLogP3.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-(4-methylpent-3-enylsulfanyl)prop-2-enyl] acetate?
The IUPAC name of [(E)-3-(4-methylpent-3-enylsulfanyl)prop-2-enyl] acetate (CID 19843676) is [(E)-3-(4-methylpent-3-enylsulfanyl)prop-2-enyl] acetate.
What is the SMILES notation for [(E)-3-(4-methylpent-3-enylsulfanyl)prop-2-enyl] acetate?
The canonical SMILES for [(E)-3-(4-methylpent-3-enylsulfanyl)prop-2-enyl] acetate is CC(=O)OC/C=C/SCCC=C(C)C.
What is the InChIKey of [(E)-3-(4-methylpent-3-enylsulfanyl)prop-2-enyl] acetate?
The InChIKey is PNUNXZZVXCAJLM-WEVVVXLNSA-N. The full InChI is InChI=1S/C11H18O2S/c1-10(2)6-4-8-14-9-5-7-13-11(3)12/h5-6,9H,4,7-8H2,1-3H3/b9-5+.
What are the key properties of [(E)-3-(4-methylpent-3-enylsulfanyl)prop-2-enyl] acetate?
[(E)-3-(4-methylpent-3-enylsulfanyl)prop-2-enyl] acetate has a molecular weight of 214.33 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(4-methylpent-3-enylsulfanyl)prop-2-enyl] acetate is sourced from PubChem (CID 19843676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).