4-methyl-2-(4,4,4-trifluorobutylsulfanyl)pentanoic acid

C10H17F3O2S — CID 87341259

IUPAC4-methyl-2-(4,4,4-trifluorobutylsulfanyl)pentanoic acid
SMILESCC(C)CC(SCCCC(F)(F)F)C(=O)O
InChIInChI=1S/C10H17F3O2S/c1-7(2)6-8(9(14)15)16-5-3-4-10(11,12)13/h7-8H,3-6H2,1-2H3,(H,14,15)
InChIKeyIOOXQXTUSQHBFX-UHFFFAOYSA-N
MW258.30 g/mol
LogP3.56
Rot. Bonds7

About 4-methyl-2-(4,4,4-trifluorobutylsulfanyl)pentanoic acid

4-methyl-2-(4,4,4-trifluorobutylsulfanyl)pentanoic acid (PubChem CID 87341259) has the molecular formula C10H17F3O2S and a molecular weight of 258.30 g/mol. Its IUPAC name is 4-methyl-2-(4,4,4-trifluorobutylsulfanyl)pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-(4,4,4-trifluorobutylsulfanyl)pentanoic acid
PubChem CID87341259
Molecular FormulaC10H17F3O2S
Molecular Weight258.30 g/mol
Exact Mass258.09
IUPAC Name4-methyl-2-(4,4,4-trifluorobutylsulfanyl)pentanoic acid
SMILESCC(C)CC(SCCCC(F)(F)F)C(=O)O
InChIInChI=1S/C10H17F3O2S/c1-7(2)6-8(9(14)15)16-5-3-4-10(11,12)13/h7-8H,3-6H2,1-2H3,(H,14,15)
InChIKeyIOOXQXTUSQHBFX-UHFFFAOYSA-N
XLogP3.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 53.56
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-(4,4,4-trifluorobutylsulfanyl)pentanoic acid?
The IUPAC name of 4-methyl-2-(4,4,4-trifluorobutylsulfanyl)pentanoic acid (CID 87341259) is 4-methyl-2-(4,4,4-trifluorobutylsulfanyl)pentanoic acid.
What is the SMILES notation for 4-methyl-2-(4,4,4-trifluorobutylsulfanyl)pentanoic acid?
The canonical SMILES for 4-methyl-2-(4,4,4-trifluorobutylsulfanyl)pentanoic acid is CC(C)CC(SCCCC(F)(F)F)C(=O)O.
What is the InChIKey of 4-methyl-2-(4,4,4-trifluorobutylsulfanyl)pentanoic acid?
The InChIKey is IOOXQXTUSQHBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3O2S/c1-7(2)6-8(9(14)15)16-5-3-4-10(11,12)13/h7-8H,3-6H2,1-2H3,(H,14,15).
What are the key properties of 4-methyl-2-(4,4,4-trifluorobutylsulfanyl)pentanoic acid?
4-methyl-2-(4,4,4-trifluorobutylsulfanyl)pentanoic acid has a molecular weight of 258.30 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(4,4,4-trifluorobutylsulfanyl)pentanoic acid is sourced from PubChem (CID 87341259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).