3-methyl-2-(4,4,5,6,6-pentafluorohexylsulfanyl)butanoic acid

C11H17F5O2S — CID 87339926

IUPAC3-methyl-2-(4,4,5,6,6-pentafluorohexylsulfanyl)butanoic acid
SMILESCC(C)C(SCCCC(F)(F)C(F)C(F)F)C(=O)O
InChIInChI=1S/C11H17F5O2S/c1-6(2)7(10(17)18)19-5-3-4-11(15,16)8(12)9(13)14/h6-9H,3-5H2,1-2H3,(H,17,18)
InChIKeyLQCWGYGAZBWPMA-UHFFFAOYSA-N
MW308.31 g/mol
LogP3.85
Rot. Bonds9

About 3-methyl-2-(4,4,5,6,6-pentafluorohexylsulfanyl)butanoic acid

3-methyl-2-(4,4,5,6,6-pentafluorohexylsulfanyl)butanoic acid (PubChem CID 87339926) has the molecular formula C11H17F5O2S and a molecular weight of 308.31 g/mol. Its IUPAC name is 3-methyl-2-(4,4,5,6,6-pentafluorohexylsulfanyl)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(4,4,5,6,6-pentafluorohexylsulfanyl)butanoic acid
PubChem CID87339926
Molecular FormulaC11H17F5O2S
Molecular Weight308.31 g/mol
Exact Mass308.09
IUPAC Name3-methyl-2-(4,4,5,6,6-pentafluorohexylsulfanyl)butanoic acid
SMILESCC(C)C(SCCCC(F)(F)C(F)C(F)F)C(=O)O
InChIInChI=1S/C11H17F5O2S/c1-6(2)7(10(17)18)19-5-3-4-11(15,16)8(12)9(13)14/h6-9H,3-5H2,1-2H3,(H,17,18)
InChIKeyLQCWGYGAZBWPMA-UHFFFAOYSA-N
XLogP3.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(4,4,5,6,6-pentafluorohexylsulfanyl)butanoic acid?
The IUPAC name of 3-methyl-2-(4,4,5,6,6-pentafluorohexylsulfanyl)butanoic acid (CID 87339926) is 3-methyl-2-(4,4,5,6,6-pentafluorohexylsulfanyl)butanoic acid.
What is the SMILES notation for 3-methyl-2-(4,4,5,6,6-pentafluorohexylsulfanyl)butanoic acid?
The canonical SMILES for 3-methyl-2-(4,4,5,6,6-pentafluorohexylsulfanyl)butanoic acid is CC(C)C(SCCCC(F)(F)C(F)C(F)F)C(=O)O.
What is the InChIKey of 3-methyl-2-(4,4,5,6,6-pentafluorohexylsulfanyl)butanoic acid?
The InChIKey is LQCWGYGAZBWPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F5O2S/c1-6(2)7(10(17)18)19-5-3-4-11(15,16)8(12)9(13)14/h6-9H,3-5H2,1-2H3,(H,17,18).
What are the key properties of 3-methyl-2-(4,4,5,6,6-pentafluorohexylsulfanyl)butanoic acid?
3-methyl-2-(4,4,5,6,6-pentafluorohexylsulfanyl)butanoic acid has a molecular weight of 308.31 g/mol, XLogP of 3.85, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(4,4,5,6,6-pentafluorohexylsulfanyl)butanoic acid is sourced from PubChem (CID 87339926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).