3,3-dimethyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoic acid

C11H17F5O2S — CID 87340497

IUPAC3,3-dimethyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoic acid
SMILESCC(C)(C)C(SCCCC(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C11H17F5O2S/c1-9(2,3)7(8(17)18)19-6-4-5-10(12,13)11(14,15)16/h7H,4-6H2,1-3H3,(H,17,18)
InChIKeyUIEHHMWFZUXHDU-UHFFFAOYSA-N
MW308.31 g/mol
LogP4.20
Rot. Bonds6

About 3,3-dimethyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoic acid

3,3-dimethyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoic acid (PubChem CID 87340497) has the molecular formula C11H17F5O2S and a molecular weight of 308.31 g/mol. Its IUPAC name is 3,3-dimethyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoic acid
PubChem CID87340497
Molecular FormulaC11H17F5O2S
Molecular Weight308.31 g/mol
Exact Mass308.09
IUPAC Name3,3-dimethyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoic acid
SMILESCC(C)(C)C(SCCCC(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C11H17F5O2S/c1-9(2,3)7(8(17)18)19-6-4-5-10(12,13)11(14,15)16/h7H,4-6H2,1-3H3,(H,17,18)
InChIKeyUIEHHMWFZUXHDU-UHFFFAOYSA-N
XLogP4.20
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3,3-dimethyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoic acid?
The IUPAC name of 3,3-dimethyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoic acid (CID 87340497) is 3,3-dimethyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoic acid is CC(C)(C)C(SCCCC(F)(F)C(F)(F)F)C(=O)O.
What is the InChIKey of 3,3-dimethyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoic acid?
The InChIKey is UIEHHMWFZUXHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F5O2S/c1-9(2,3)7(8(17)18)19-6-4-5-10(12,13)11(14,15)16/h7H,4-6H2,1-3H3,(H,17,18).
What are the key properties of 3,3-dimethyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoic acid?
3,3-dimethyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoic acid has a molecular weight of 308.31 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoic acid is sourced from PubChem (CID 87340497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).