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

C14H23F5O2S — CID 87340992

IUPAC2-methylpropyl 3-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate
SMILESCC(C)COC(=O)C(SCCCC(F)(F)C(F)(F)F)C(C)C
InChIInChI=1S/C14H23F5O2S/c1-9(2)8-21-12(20)11(10(3)4)22-7-5-6-13(15,16)14(17,18)19/h9-11H,5-8H2,1-4H3
InChIKeyYFPNZGHBPRKHNR-UHFFFAOYSA-N
MW350.39 g/mol
LogP4.92
Rot. Bonds9

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

2-methylpropyl 3-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate (PubChem CID 87340992) has the molecular formula C14H23F5O2S and a molecular weight of 350.39 g/mol. Its IUPAC name is 2-methylpropyl 3-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate.

Molecular Properties

Compound Name2-methylpropyl 3-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate
PubChem CID87340992
Molecular FormulaC14H23F5O2S
Molecular Weight350.39 g/mol
Exact Mass350.13
IUPAC Name2-methylpropyl 3-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate
SMILESCC(C)COC(=O)C(SCCCC(F)(F)C(F)(F)F)C(C)C
InChIInChI=1S/C14H23F5O2S/c1-9(2)8-21-12(20)11(10(3)4)22-7-5-6-13(15,16)14(17,18)19/h9-11H,5-8H2,1-4H3
InChIKeyYFPNZGHBPRKHNR-UHFFFAOYSA-N
XLogP4.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 54.92
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 3-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate?
The IUPAC name of 2-methylpropyl 3-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate (CID 87340992) is 2-methylpropyl 3-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate.
What is the SMILES notation for 2-methylpropyl 3-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate?
The canonical SMILES for 2-methylpropyl 3-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate is CC(C)COC(=O)C(SCCCC(F)(F)C(F)(F)F)C(C)C.
What is the InChIKey of 2-methylpropyl 3-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate?
The InChIKey is YFPNZGHBPRKHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F5O2S/c1-9(2)8-21-12(20)11(10(3)4)22-7-5-6-13(15,16)14(17,18)19/h9-11H,5-8H2,1-4H3.
What are the key properties of 2-methylpropyl 3-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate?
2-methylpropyl 3-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate has a molecular weight of 350.39 g/mol, XLogP of 4.92, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate is sourced from PubChem (CID 87340992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).