propyl 2-(4-fluorobutylsulfanyl)hexanoate

C13H25FO2S — CID 87339687

IUPACpropyl 2-(4-fluorobutylsulfanyl)hexanoate
SMILESCCCCC(SCCCCF)C(=O)OCCC
InChIInChI=1S/C13H25FO2S/c1-3-5-8-12(13(15)16-10-4-2)17-11-7-6-9-14/h12H,3-11H2,1-2H3
InChIKeyHYFMDJGAQGHGAY-UHFFFAOYSA-N
MW264.41 g/mol
LogP3.98
Rot. Bonds11

About propyl 2-(4-fluorobutylsulfanyl)hexanoate

propyl 2-(4-fluorobutylsulfanyl)hexanoate (PubChem CID 87339687) has the molecular formula C13H25FO2S and a molecular weight of 264.41 g/mol. Its IUPAC name is propyl 2-(4-fluorobutylsulfanyl)hexanoate.

Molecular Properties

Compound Namepropyl 2-(4-fluorobutylsulfanyl)hexanoate
PubChem CID87339687
Molecular FormulaC13H25FO2S
Molecular Weight264.41 g/mol
Exact Mass264.16
IUPAC Namepropyl 2-(4-fluorobutylsulfanyl)hexanoate
SMILESCCCCC(SCCCCF)C(=O)OCCC
InChIInChI=1S/C13H25FO2S/c1-3-5-8-12(13(15)16-10-4-2)17-11-7-6-9-14/h12H,3-11H2,1-2H3
InChIKeyHYFMDJGAQGHGAY-UHFFFAOYSA-N
XLogP3.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 53.98
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-(4-fluorobutylsulfanyl)hexanoate?
The IUPAC name of propyl 2-(4-fluorobutylsulfanyl)hexanoate (CID 87339687) is propyl 2-(4-fluorobutylsulfanyl)hexanoate.
What is the SMILES notation for propyl 2-(4-fluorobutylsulfanyl)hexanoate?
The canonical SMILES for propyl 2-(4-fluorobutylsulfanyl)hexanoate is CCCCC(SCCCCF)C(=O)OCCC.
What is the InChIKey of propyl 2-(4-fluorobutylsulfanyl)hexanoate?
The InChIKey is HYFMDJGAQGHGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25FO2S/c1-3-5-8-12(13(15)16-10-4-2)17-11-7-6-9-14/h12H,3-11H2,1-2H3.
What are the key properties of propyl 2-(4-fluorobutylsulfanyl)hexanoate?
propyl 2-(4-fluorobutylsulfanyl)hexanoate has a molecular weight of 264.41 g/mol, XLogP of 3.98, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(4-fluorobutylsulfanyl)hexanoate is sourced from PubChem (CID 87339687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).