propyl 2-(6-fluorohexylsulfanyl)acetate

C11H21FO2S — CID 123406947

IUPACpropyl 2-(6-fluorohexylsulfanyl)acetate
SMILESCCCOC(=O)CSCCCCCCF
InChIInChI=1S/C11H21FO2S/c1-2-8-14-11(13)10-15-9-6-4-3-5-7-12/h2-10H2,1H3
InChIKeyHVAOCWNLEBPWMK-UHFFFAOYSA-N
MW236.35 g/mol
LogP3.20
Rot. Bonds10

About propyl 2-(6-fluorohexylsulfanyl)acetate

propyl 2-(6-fluorohexylsulfanyl)acetate (PubChem CID 123406947) has the molecular formula C11H21FO2S and a molecular weight of 236.35 g/mol. Its IUPAC name is propyl 2-(6-fluorohexylsulfanyl)acetate.

Molecular Properties

Compound Namepropyl 2-(6-fluorohexylsulfanyl)acetate
PubChem CID123406947
Molecular FormulaC11H21FO2S
Molecular Weight236.35 g/mol
Exact Mass236.12
IUPAC Namepropyl 2-(6-fluorohexylsulfanyl)acetate
SMILESCCCOC(=O)CSCCCCCCF
InChIInChI=1S/C11H21FO2S/c1-2-8-14-11(13)10-15-9-6-4-3-5-7-12/h2-10H2,1H3
InChIKeyHVAOCWNLEBPWMK-UHFFFAOYSA-N
XLogP3.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.20
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-(6-fluorohexylsulfanyl)acetate?
The IUPAC name of propyl 2-(6-fluorohexylsulfanyl)acetate (CID 123406947) is propyl 2-(6-fluorohexylsulfanyl)acetate.
What is the SMILES notation for propyl 2-(6-fluorohexylsulfanyl)acetate?
The canonical SMILES for propyl 2-(6-fluorohexylsulfanyl)acetate is CCCOC(=O)CSCCCCCCF.
What is the InChIKey of propyl 2-(6-fluorohexylsulfanyl)acetate?
The InChIKey is HVAOCWNLEBPWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21FO2S/c1-2-8-14-11(13)10-15-9-6-4-3-5-7-12/h2-10H2,1H3.
What are the key properties of propyl 2-(6-fluorohexylsulfanyl)acetate?
propyl 2-(6-fluorohexylsulfanyl)acetate has a molecular weight of 236.35 g/mol, XLogP of 3.20, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(6-fluorohexylsulfanyl)acetate is sourced from PubChem (CID 123406947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).