propyl 3-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate

C13H21F5O2S — CID 87340898

IUPACpropyl 3-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate
SMILESCCCOC(=O)C(SCCCC(F)(F)C(F)(F)F)C(C)C
InChIInChI=1S/C13H21F5O2S/c1-4-7-20-11(19)10(9(2)3)21-8-5-6-12(14,15)13(16,17)18/h9-10H,4-8H2,1-3H3
InChIKeyYUSQIXIXDRJUET-UHFFFAOYSA-N
MW336.37 g/mol
LogP4.68
Rot. Bonds9

About propyl 3-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate

propyl 3-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate (PubChem CID 87340898) has the molecular formula C13H21F5O2S and a molecular weight of 336.37 g/mol. Its IUPAC name is propyl 3-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate.

Molecular Properties

Compound Namepropyl 3-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate
PubChem CID87340898
Molecular FormulaC13H21F5O2S
Molecular Weight336.37 g/mol
Exact Mass336.12
IUPAC Namepropyl 3-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate
SMILESCCCOC(=O)C(SCCCC(F)(F)C(F)(F)F)C(C)C
InChIInChI=1S/C13H21F5O2S/c1-4-7-20-11(19)10(9(2)3)21-8-5-6-12(14,15)13(16,17)18/h9-10H,4-8H2,1-3H3
InChIKeyYUSQIXIXDRJUET-UHFFFAOYSA-N
XLogP4.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propyl 3-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate?
The IUPAC name of propyl 3-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate (CID 87340898) is propyl 3-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate.
What is the SMILES notation for propyl 3-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate?
The canonical SMILES for propyl 3-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate is CCCOC(=O)C(SCCCC(F)(F)C(F)(F)F)C(C)C.
What is the InChIKey of propyl 3-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate?
The InChIKey is YUSQIXIXDRJUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F5O2S/c1-4-7-20-11(19)10(9(2)3)21-8-5-6-12(14,15)13(16,17)18/h9-10H,4-8H2,1-3H3.
What are the key properties of propyl 3-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate?
propyl 3-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate has a molecular weight of 336.37 g/mol, XLogP of 4.68, 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-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate is sourced from PubChem (CID 87340898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).