4-ethylsulfanylbutyl prop-2-enoate

C9H16O2S — CID 54555866

IUPAC4-ethylsulfanylbutyl prop-2-enoate
SMILESC=CC(=O)OCCCCSCC
InChIInChI=1S/C9H16O2S/c1-3-9(10)11-7-5-6-8-12-4-2/h3H,1,4-8H2,2H3
InChIKeyZNDBJGBJUXCJLH-UHFFFAOYSA-N
MW188.29 g/mol
LogP2.25
Rot. Bonds7

About 4-ethylsulfanylbutyl prop-2-enoate

4-ethylsulfanylbutyl prop-2-enoate (PubChem CID 54555866) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is 4-ethylsulfanylbutyl prop-2-enoate.

Molecular Properties

Compound Name4-ethylsulfanylbutyl prop-2-enoate
PubChem CID54555866
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Name4-ethylsulfanylbutyl prop-2-enoate
SMILESC=CC(=O)OCCCCSCC
InChIInChI=1S/C9H16O2S/c1-3-9(10)11-7-5-6-8-12-4-2/h3H,1,4-8H2,2H3
InChIKeyZNDBJGBJUXCJLH-UHFFFAOYSA-N
XLogP2.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfanylbutyl prop-2-enoate?
The IUPAC name of 4-ethylsulfanylbutyl prop-2-enoate (CID 54555866) is 4-ethylsulfanylbutyl prop-2-enoate.
What is the SMILES notation for 4-ethylsulfanylbutyl prop-2-enoate?
The canonical SMILES for 4-ethylsulfanylbutyl prop-2-enoate is C=CC(=O)OCCCCSCC.
What is the InChIKey of 4-ethylsulfanylbutyl prop-2-enoate?
The InChIKey is ZNDBJGBJUXCJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S/c1-3-9(10)11-7-5-6-8-12-4-2/h3H,1,4-8H2,2H3.
What are the key properties of 4-ethylsulfanylbutyl prop-2-enoate?
4-ethylsulfanylbutyl prop-2-enoate has a molecular weight of 188.29 g/mol, XLogP of 2.25, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanylbutyl prop-2-enoate is sourced from PubChem (CID 54555866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).