2-(5-fluorohexylsulfanyl)-4-methylpentanoic acid

C12H23FO2S — CID 87342525

IUPAC2-(5-fluorohexylsulfanyl)-4-methylpentanoic acid
SMILESCC(C)CC(SCCCCC(C)F)C(=O)O
InChIInChI=1S/C12H23FO2S/c1-9(2)8-11(12(14)15)16-7-5-4-6-10(3)13/h9-11H,4-8H2,1-3H3,(H,14,15)
InChIKeyREGDSIBKJNJDKR-UHFFFAOYSA-N
MW250.38 g/mol
LogP3.75
Rot. Bonds9

About 2-(5-fluorohexylsulfanyl)-4-methylpentanoic acid

2-(5-fluorohexylsulfanyl)-4-methylpentanoic acid (PubChem CID 87342525) has the molecular formula C12H23FO2S and a molecular weight of 250.38 g/mol. Its IUPAC name is 2-(5-fluorohexylsulfanyl)-4-methylpentanoic acid.

Molecular Properties

Compound Name2-(5-fluorohexylsulfanyl)-4-methylpentanoic acid
PubChem CID87342525
Molecular FormulaC12H23FO2S
Molecular Weight250.38 g/mol
Exact Mass250.14
IUPAC Name2-(5-fluorohexylsulfanyl)-4-methylpentanoic acid
SMILESCC(C)CC(SCCCCC(C)F)C(=O)O
InChIInChI=1S/C12H23FO2S/c1-9(2)8-11(12(14)15)16-7-5-4-6-10(3)13/h9-11H,4-8H2,1-3H3,(H,14,15)
InChIKeyREGDSIBKJNJDKR-UHFFFAOYSA-N
XLogP3.75
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 53.75
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 2-(5-fluorohexylsulfanyl)-4-methylpentanoic acid?
The IUPAC name of 2-(5-fluorohexylsulfanyl)-4-methylpentanoic acid (CID 87342525) is 2-(5-fluorohexylsulfanyl)-4-methylpentanoic acid.
What is the SMILES notation for 2-(5-fluorohexylsulfanyl)-4-methylpentanoic acid?
The canonical SMILES for 2-(5-fluorohexylsulfanyl)-4-methylpentanoic acid is CC(C)CC(SCCCCC(C)F)C(=O)O.
What is the InChIKey of 2-(5-fluorohexylsulfanyl)-4-methylpentanoic acid?
The InChIKey is REGDSIBKJNJDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23FO2S/c1-9(2)8-11(12(14)15)16-7-5-4-6-10(3)13/h9-11H,4-8H2,1-3H3,(H,14,15).
What are the key properties of 2-(5-fluorohexylsulfanyl)-4-methylpentanoic acid?
2-(5-fluorohexylsulfanyl)-4-methylpentanoic acid has a molecular weight of 250.38 g/mol, XLogP of 3.75, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluorohexylsulfanyl)-4-methylpentanoic acid is sourced from PubChem (CID 87342525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).