2-methylpropyl 4-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate

C15H25F5O2S — CID 87339806

IUPAC2-methylpropyl 4-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate
SMILESCC(C)COC(=O)C(CC(C)C)SCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C15H25F5O2S/c1-10(2)8-12(13(21)22-9-11(3)4)23-7-5-6-14(16,17)15(18,19)20/h10-12H,5-9H2,1-4H3
InChIKeyFIWLUWNRHPURKB-UHFFFAOYSA-N
MW364.42 g/mol
LogP5.31
Rot. Bonds10

About 2-methylpropyl 4-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate

2-methylpropyl 4-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate (PubChem CID 87339806) has the molecular formula C15H25F5O2S and a molecular weight of 364.42 g/mol. Its IUPAC name is 2-methylpropyl 4-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate.

Molecular Properties

Compound Name2-methylpropyl 4-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate
PubChem CID87339806
Molecular FormulaC15H25F5O2S
Molecular Weight364.42 g/mol
Exact Mass364.15
IUPAC Name2-methylpropyl 4-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate
SMILESCC(C)COC(=O)C(CC(C)C)SCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C15H25F5O2S/c1-10(2)8-12(13(21)22-9-11(3)4)23-7-5-6-14(16,17)15(18,19)20/h10-12H,5-9H2,1-4H3
InChIKeyFIWLUWNRHPURKB-UHFFFAOYSA-N
XLogP5.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.42
LogP ≤ 55.31
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 2-methylpropyl 4-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate?
The IUPAC name of 2-methylpropyl 4-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate (CID 87339806) is 2-methylpropyl 4-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate.
What is the SMILES notation for 2-methylpropyl 4-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate?
The canonical SMILES for 2-methylpropyl 4-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate is CC(C)COC(=O)C(CC(C)C)SCCCC(F)(F)C(F)(F)F.
What is the InChIKey of 2-methylpropyl 4-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate?
The InChIKey is FIWLUWNRHPURKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F5O2S/c1-10(2)8-12(13(21)22-9-11(3)4)23-7-5-6-14(16,17)15(18,19)20/h10-12H,5-9H2,1-4H3.
What are the key properties of 2-methylpropyl 4-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate?
2-methylpropyl 4-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate has a molecular weight of 364.42 g/mol, XLogP of 5.31, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate is sourced from PubChem (CID 87339806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).