4-methyl-2-(6,6,6-trifluorohexylsulfanyl)pentanoic acid

C12H21F3O2S — CID 87340565

IUPAC4-methyl-2-(6,6,6-trifluorohexylsulfanyl)pentanoic acid
SMILESCC(C)CC(SCCCCCC(F)(F)F)C(=O)O
InChIInChI=1S/C12H21F3O2S/c1-9(2)8-10(11(16)17)18-7-5-3-4-6-12(13,14)15/h9-10H,3-8H2,1-2H3,(H,16,17)
InChIKeyGUBUQMDMZJNTFY-UHFFFAOYSA-N
MW286.36 g/mol
LogP4.34
Rot. Bonds9

About 4-methyl-2-(6,6,6-trifluorohexylsulfanyl)pentanoic acid

4-methyl-2-(6,6,6-trifluorohexylsulfanyl)pentanoic acid (PubChem CID 87340565) has the molecular formula C12H21F3O2S and a molecular weight of 286.36 g/mol. Its IUPAC name is 4-methyl-2-(6,6,6-trifluorohexylsulfanyl)pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-(6,6,6-trifluorohexylsulfanyl)pentanoic acid
PubChem CID87340565
Molecular FormulaC12H21F3O2S
Molecular Weight286.36 g/mol
Exact Mass286.12
IUPAC Name4-methyl-2-(6,6,6-trifluorohexylsulfanyl)pentanoic acid
SMILESCC(C)CC(SCCCCCC(F)(F)F)C(=O)O
InChIInChI=1S/C12H21F3O2S/c1-9(2)8-10(11(16)17)18-7-5-3-4-6-12(13,14)15/h9-10H,3-8H2,1-2H3,(H,16,17)
InChIKeyGUBUQMDMZJNTFY-UHFFFAOYSA-N
XLogP4.34
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 54.34
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 4-methyl-2-(6,6,6-trifluorohexylsulfanyl)pentanoic acid?
The IUPAC name of 4-methyl-2-(6,6,6-trifluorohexylsulfanyl)pentanoic acid (CID 87340565) is 4-methyl-2-(6,6,6-trifluorohexylsulfanyl)pentanoic acid.
What is the SMILES notation for 4-methyl-2-(6,6,6-trifluorohexylsulfanyl)pentanoic acid?
The canonical SMILES for 4-methyl-2-(6,6,6-trifluorohexylsulfanyl)pentanoic acid is CC(C)CC(SCCCCCC(F)(F)F)C(=O)O.
What is the InChIKey of 4-methyl-2-(6,6,6-trifluorohexylsulfanyl)pentanoic acid?
The InChIKey is GUBUQMDMZJNTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3O2S/c1-9(2)8-10(11(16)17)18-7-5-3-4-6-12(13,14)15/h9-10H,3-8H2,1-2H3,(H,16,17).
What are the key properties of 4-methyl-2-(6,6,6-trifluorohexylsulfanyl)pentanoic acid?
4-methyl-2-(6,6,6-trifluorohexylsulfanyl)pentanoic acid has a molecular weight of 286.36 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(6,6,6-trifluorohexylsulfanyl)pentanoic acid is sourced from PubChem (CID 87340565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).