ethyl 4-prop-2-enylsulfanylbutanoate

C9H16O2S — CID 56994420

IUPACethyl 4-prop-2-enylsulfanylbutanoate
SMILESC=CCSCCCC(=O)OCC
InChIInChI=1S/C9H16O2S/c1-3-7-12-8-5-6-9(10)11-4-2/h3H,1,4-8H2,2H3
InChIKeyKKVALFNKIJUBTB-UHFFFAOYSA-N
MW188.29 g/mol
LogP2.25
Rot. Bonds7

About ethyl 4-prop-2-enylsulfanylbutanoate

ethyl 4-prop-2-enylsulfanylbutanoate (PubChem CID 56994420) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is ethyl 4-prop-2-enylsulfanylbutanoate.

Molecular Properties

Compound Nameethyl 4-prop-2-enylsulfanylbutanoate
PubChem CID56994420
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Nameethyl 4-prop-2-enylsulfanylbutanoate
SMILESC=CCSCCCC(=O)OCC
InChIInChI=1S/C9H16O2S/c1-3-7-12-8-5-6-9(10)11-4-2/h3H,1,4-8H2,2H3
InChIKeyKKVALFNKIJUBTB-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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-prop-2-enylsulfanylbutanoate?
The IUPAC name of ethyl 4-prop-2-enylsulfanylbutanoate (CID 56994420) is ethyl 4-prop-2-enylsulfanylbutanoate.
What is the SMILES notation for ethyl 4-prop-2-enylsulfanylbutanoate?
The canonical SMILES for ethyl 4-prop-2-enylsulfanylbutanoate is C=CCSCCCC(=O)OCC.
What is the InChIKey of ethyl 4-prop-2-enylsulfanylbutanoate?
The InChIKey is KKVALFNKIJUBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S/c1-3-7-12-8-5-6-9(10)11-4-2/h3H,1,4-8H2,2H3.
What are the key properties of ethyl 4-prop-2-enylsulfanylbutanoate?
ethyl 4-prop-2-enylsulfanylbutanoate 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 ethyl 4-prop-2-enylsulfanylbutanoate is sourced from PubChem (CID 56994420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).