propyl 3-prop-2-enylsulfanylpropanoate

C9H16O2S — CID 534489

IUPACpropyl 3-prop-2-enylsulfanylpropanoate
SMILESC=CCSCCC(=O)OCCC
InChIInChI=1S/C9H16O2S/c1-3-6-11-9(10)5-8-12-7-4-2/h4H,2-3,5-8H2,1H3
InChIKeyORCNDHSVOPLKDL-UHFFFAOYSA-N
MW188.29 g/mol
LogP2.25
Rot. Bonds7

About propyl 3-prop-2-enylsulfanylpropanoate

propyl 3-prop-2-enylsulfanylpropanoate (PubChem CID 534489) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is propyl 3-prop-2-enylsulfanylpropanoate.

Molecular Properties

Compound Namepropyl 3-prop-2-enylsulfanylpropanoate
PubChem CID534489
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Namepropyl 3-prop-2-enylsulfanylpropanoate
SMILESC=CCSCCC(=O)OCCC
InChIInChI=1S/C9H16O2S/c1-3-6-11-9(10)5-8-12-7-4-2/h4H,2-3,5-8H2,1H3
InChIKeyORCNDHSVOPLKDL-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 propyl 3-prop-2-enylsulfanylpropanoate?
The IUPAC name of propyl 3-prop-2-enylsulfanylpropanoate (CID 534489) is propyl 3-prop-2-enylsulfanylpropanoate.
What is the SMILES notation for propyl 3-prop-2-enylsulfanylpropanoate?
The canonical SMILES for propyl 3-prop-2-enylsulfanylpropanoate is C=CCSCCC(=O)OCCC.
What is the InChIKey of propyl 3-prop-2-enylsulfanylpropanoate?
The InChIKey is ORCNDHSVOPLKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S/c1-3-6-11-9(10)5-8-12-7-4-2/h4H,2-3,5-8H2,1H3.
What are the key properties of propyl 3-prop-2-enylsulfanylpropanoate?
propyl 3-prop-2-enylsulfanylpropanoate 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 propyl 3-prop-2-enylsulfanylpropanoate is sourced from PubChem (CID 534489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).