propyl 3-methyl-2-(5,5,5-trifluoropentylsulfanyl)butanoate

C13H23F3O2S — CID 87340899

IUPACpropyl 3-methyl-2-(5,5,5-trifluoropentylsulfanyl)butanoate
SMILESCCCOC(=O)C(SCCCCC(F)(F)F)C(C)C
InChIInChI=1S/C13H23F3O2S/c1-4-8-18-12(17)11(10(2)3)19-9-6-5-7-13(14,15)16/h10-11H,4-9H2,1-3H3
InChIKeyKJAZTKQDPJMZOJ-UHFFFAOYSA-N
MW300.39 g/mol
LogP4.43
Rot. Bonds9

About propyl 3-methyl-2-(5,5,5-trifluoropentylsulfanyl)butanoate

propyl 3-methyl-2-(5,5,5-trifluoropentylsulfanyl)butanoate (PubChem CID 87340899) has the molecular formula C13H23F3O2S and a molecular weight of 300.39 g/mol. Its IUPAC name is propyl 3-methyl-2-(5,5,5-trifluoropentylsulfanyl)butanoate.

Molecular Properties

Compound Namepropyl 3-methyl-2-(5,5,5-trifluoropentylsulfanyl)butanoate
PubChem CID87340899
Molecular FormulaC13H23F3O2S
Molecular Weight300.39 g/mol
Exact Mass300.14
IUPAC Namepropyl 3-methyl-2-(5,5,5-trifluoropentylsulfanyl)butanoate
SMILESCCCOC(=O)C(SCCCCC(F)(F)F)C(C)C
InChIInChI=1S/C13H23F3O2S/c1-4-8-18-12(17)11(10(2)3)19-9-6-5-7-13(14,15)16/h10-11H,4-9H2,1-3H3
InChIKeyKJAZTKQDPJMZOJ-UHFFFAOYSA-N
XLogP4.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 54.43
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 3-methyl-2-(5,5,5-trifluoropentylsulfanyl)butanoate?
The IUPAC name of propyl 3-methyl-2-(5,5,5-trifluoropentylsulfanyl)butanoate (CID 87340899) is propyl 3-methyl-2-(5,5,5-trifluoropentylsulfanyl)butanoate.
What is the SMILES notation for propyl 3-methyl-2-(5,5,5-trifluoropentylsulfanyl)butanoate?
The canonical SMILES for propyl 3-methyl-2-(5,5,5-trifluoropentylsulfanyl)butanoate is CCCOC(=O)C(SCCCCC(F)(F)F)C(C)C.
What is the InChIKey of propyl 3-methyl-2-(5,5,5-trifluoropentylsulfanyl)butanoate?
The InChIKey is KJAZTKQDPJMZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3O2S/c1-4-8-18-12(17)11(10(2)3)19-9-6-5-7-13(14,15)16/h10-11H,4-9H2,1-3H3.
What are the key properties of propyl 3-methyl-2-(5,5,5-trifluoropentylsulfanyl)butanoate?
propyl 3-methyl-2-(5,5,5-trifluoropentylsulfanyl)butanoate has a molecular weight of 300.39 g/mol, XLogP of 4.43, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-methyl-2-(5,5,5-trifluoropentylsulfanyl)butanoate is sourced from PubChem (CID 87340899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).