2-(5-fluorohexylsulfanyl)hexanoic acid

C12H23FO2S — CID 87340238

IUPAC2-(5-fluorohexylsulfanyl)hexanoic acid
SMILESCCCCC(SCCCCC(C)F)C(=O)O
InChIInChI=1S/C12H23FO2S/c1-3-4-8-11(12(14)15)16-9-6-5-7-10(2)13/h10-11H,3-9H2,1-2H3,(H,14,15)
InChIKeyPNHROWHZHJFDRN-UHFFFAOYSA-N
MW250.38 g/mol
LogP3.89
Rot. Bonds10

About 2-(5-fluorohexylsulfanyl)hexanoic acid

2-(5-fluorohexylsulfanyl)hexanoic acid (PubChem CID 87340238) has the molecular formula C12H23FO2S and a molecular weight of 250.38 g/mol. Its IUPAC name is 2-(5-fluorohexylsulfanyl)hexanoic acid.

Molecular Properties

Compound Name2-(5-fluorohexylsulfanyl)hexanoic acid
PubChem CID87340238
Molecular FormulaC12H23FO2S
Molecular Weight250.38 g/mol
Exact Mass250.14
IUPAC Name2-(5-fluorohexylsulfanyl)hexanoic acid
SMILESCCCCC(SCCCCC(C)F)C(=O)O
InChIInChI=1S/C12H23FO2S/c1-3-4-8-11(12(14)15)16-9-6-5-7-10(2)13/h10-11H,3-9H2,1-2H3,(H,14,15)
InChIKeyPNHROWHZHJFDRN-UHFFFAOYSA-N
XLogP3.89
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 53.89
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)hexanoic acid?
The IUPAC name of 2-(5-fluorohexylsulfanyl)hexanoic acid (CID 87340238) is 2-(5-fluorohexylsulfanyl)hexanoic acid.
What is the SMILES notation for 2-(5-fluorohexylsulfanyl)hexanoic acid?
The canonical SMILES for 2-(5-fluorohexylsulfanyl)hexanoic acid is CCCCC(SCCCCC(C)F)C(=O)O.
What is the InChIKey of 2-(5-fluorohexylsulfanyl)hexanoic acid?
The InChIKey is PNHROWHZHJFDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23FO2S/c1-3-4-8-11(12(14)15)16-9-6-5-7-10(2)13/h10-11H,3-9H2,1-2H3,(H,14,15).
What are the key properties of 2-(5-fluorohexylsulfanyl)hexanoic acid?
2-(5-fluorohexylsulfanyl)hexanoic acid has a molecular weight of 250.38 g/mol, XLogP of 3.89, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluorohexylsulfanyl)hexanoic acid is sourced from PubChem (CID 87340238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).