propyl 2-(5-fluoropentylsulfanyl)-3-methylbutanoate

C13H25FO2S — CID 87339694

IUPACpropyl 2-(5-fluoropentylsulfanyl)-3-methylbutanoate
SMILESCCCOC(=O)C(SCCCCCF)C(C)C
InChIInChI=1S/C13H25FO2S/c1-4-9-16-13(15)12(11(2)3)17-10-7-5-6-8-14/h11-12H,4-10H2,1-3H3
InChIKeyAMWGAUDVRIATKZ-UHFFFAOYSA-N
MW264.41 g/mol
LogP3.84
Rot. Bonds10

About propyl 2-(5-fluoropentylsulfanyl)-3-methylbutanoate

propyl 2-(5-fluoropentylsulfanyl)-3-methylbutanoate (PubChem CID 87339694) has the molecular formula C13H25FO2S and a molecular weight of 264.41 g/mol. Its IUPAC name is propyl 2-(5-fluoropentylsulfanyl)-3-methylbutanoate.

Molecular Properties

Compound Namepropyl 2-(5-fluoropentylsulfanyl)-3-methylbutanoate
PubChem CID87339694
Molecular FormulaC13H25FO2S
Molecular Weight264.41 g/mol
Exact Mass264.16
IUPAC Namepropyl 2-(5-fluoropentylsulfanyl)-3-methylbutanoate
SMILESCCCOC(=O)C(SCCCCCF)C(C)C
InChIInChI=1S/C13H25FO2S/c1-4-9-16-13(15)12(11(2)3)17-10-7-5-6-8-14/h11-12H,4-10H2,1-3H3
InChIKeyAMWGAUDVRIATKZ-UHFFFAOYSA-N
XLogP3.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propyl 2-(5-fluoropentylsulfanyl)-3-methylbutanoate?
The IUPAC name of propyl 2-(5-fluoropentylsulfanyl)-3-methylbutanoate (CID 87339694) is propyl 2-(5-fluoropentylsulfanyl)-3-methylbutanoate.
What is the SMILES notation for propyl 2-(5-fluoropentylsulfanyl)-3-methylbutanoate?
The canonical SMILES for propyl 2-(5-fluoropentylsulfanyl)-3-methylbutanoate is CCCOC(=O)C(SCCCCCF)C(C)C.
What is the InChIKey of propyl 2-(5-fluoropentylsulfanyl)-3-methylbutanoate?
The InChIKey is AMWGAUDVRIATKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25FO2S/c1-4-9-16-13(15)12(11(2)3)17-10-7-5-6-8-14/h11-12H,4-10H2,1-3H3.
What are the key properties of propyl 2-(5-fluoropentylsulfanyl)-3-methylbutanoate?
propyl 2-(5-fluoropentylsulfanyl)-3-methylbutanoate has a molecular weight of 264.41 g/mol, XLogP of 3.84, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(5-fluoropentylsulfanyl)-3-methylbutanoate is sourced from PubChem (CID 87339694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).