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

C11H18F4O2S — CID 87340471

IUPAC3,3-dimethyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoic acid
SMILESCC(C)(C)C(SCCCC(F)(F)C(F)F)C(=O)O
InChIInChI=1S/C11H18F4O2S/c1-10(2,3)7(8(16)17)18-6-4-5-11(14,15)9(12)13/h7,9H,4-6H2,1-3H3,(H,16,17)
InChIKeyWNWDNHUBVNRWAX-UHFFFAOYSA-N
MW290.32 g/mol
LogP3.90
Rot. Bonds7

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

3,3-dimethyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoic acid (PubChem CID 87340471) has the molecular formula C11H18F4O2S and a molecular weight of 290.32 g/mol. Its IUPAC name is 3,3-dimethyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoic acid
PubChem CID87340471
Molecular FormulaC11H18F4O2S
Molecular Weight290.32 g/mol
Exact Mass290.10
IUPAC Name3,3-dimethyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoic acid
SMILESCC(C)(C)C(SCCCC(F)(F)C(F)F)C(=O)O
InChIInChI=1S/C11H18F4O2S/c1-10(2,3)7(8(16)17)18-6-4-5-11(14,15)9(12)13/h7,9H,4-6H2,1-3H3,(H,16,17)
InChIKeyWNWDNHUBVNRWAX-UHFFFAOYSA-N
XLogP3.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 53.90
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-tetrafluoropentylsulfanyl)butanoic acid?
The IUPAC name of 3,3-dimethyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoic acid (CID 87340471) is 3,3-dimethyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoic acid is CC(C)(C)C(SCCCC(F)(F)C(F)F)C(=O)O.
What is the InChIKey of 3,3-dimethyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoic acid?
The InChIKey is WNWDNHUBVNRWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F4O2S/c1-10(2,3)7(8(16)17)18-6-4-5-11(14,15)9(12)13/h7,9H,4-6H2,1-3H3,(H,16,17).
What are the key properties of 3,3-dimethyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoic acid?
3,3-dimethyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoic acid has a molecular weight of 290.32 g/mol, XLogP of 3.90, 7 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-tetrafluoropentylsulfanyl)butanoic acid is sourced from PubChem (CID 87340471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).