propyl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate

C14H24F4O2S — CID 87340978

IUPACpropyl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate
SMILESCCCOC(=O)C(CC(C)C)SCCCC(F)(F)C(F)F
InChIInChI=1S/C14H24F4O2S/c1-4-7-20-12(19)11(9-10(2)3)21-8-5-6-14(17,18)13(15)16/h10-11,13H,4-9H2,1-3H3
InChIKeyFHOOIMYCIUXWOG-UHFFFAOYSA-N
MW332.40 g/mol
LogP4.77
Rot. Bonds11

About propyl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate

propyl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate (PubChem CID 87340978) has the molecular formula C14H24F4O2S and a molecular weight of 332.40 g/mol. Its IUPAC name is propyl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate.

Molecular Properties

Compound Namepropyl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate
PubChem CID87340978
Molecular FormulaC14H24F4O2S
Molecular Weight332.40 g/mol
Exact Mass332.14
IUPAC Namepropyl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate
SMILESCCCOC(=O)C(CC(C)C)SCCCC(F)(F)C(F)F
InChIInChI=1S/C14H24F4O2S/c1-4-7-20-12(19)11(9-10(2)3)21-8-5-6-14(17,18)13(15)16/h10-11,13H,4-9H2,1-3H3
InChIKeyFHOOIMYCIUXWOG-UHFFFAOYSA-N
XLogP4.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 54.77
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 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate?
The IUPAC name of propyl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate (CID 87340978) is propyl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate.
What is the SMILES notation for propyl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate?
The canonical SMILES for propyl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate is CCCOC(=O)C(CC(C)C)SCCCC(F)(F)C(F)F.
What is the InChIKey of propyl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate?
The InChIKey is FHOOIMYCIUXWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F4O2S/c1-4-7-20-12(19)11(9-10(2)3)21-8-5-6-14(17,18)13(15)16/h10-11,13H,4-9H2,1-3H3.
What are the key properties of propyl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate?
propyl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate has a molecular weight of 332.40 g/mol, XLogP of 4.77, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate is sourced from PubChem (CID 87340978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).