2-(4-fluorohexylsulfanyl)pentanoic acid

C11H21FO2S — CID 87339897

IUPAC2-(4-fluorohexylsulfanyl)pentanoic acid
SMILESCCCC(SCCCC(F)CC)C(=O)O
InChIInChI=1S/C11H21FO2S/c1-3-6-10(11(13)14)15-8-5-7-9(12)4-2/h9-10H,3-8H2,1-2H3,(H,13,14)
InChIKeyXIONFJNBWAAIIG-UHFFFAOYSA-N
MW236.35 g/mol
LogP3.50
Rot. Bonds9

About 2-(4-fluorohexylsulfanyl)pentanoic acid

2-(4-fluorohexylsulfanyl)pentanoic acid (PubChem CID 87339897) has the molecular formula C11H21FO2S and a molecular weight of 236.35 g/mol. Its IUPAC name is 2-(4-fluorohexylsulfanyl)pentanoic acid.

Molecular Properties

Compound Name2-(4-fluorohexylsulfanyl)pentanoic acid
PubChem CID87339897
Molecular FormulaC11H21FO2S
Molecular Weight236.35 g/mol
Exact Mass236.12
IUPAC Name2-(4-fluorohexylsulfanyl)pentanoic acid
SMILESCCCC(SCCCC(F)CC)C(=O)O
InChIInChI=1S/C11H21FO2S/c1-3-6-10(11(13)14)15-8-5-7-9(12)4-2/h9-10H,3-8H2,1-2H3,(H,13,14)
InChIKeyXIONFJNBWAAIIG-UHFFFAOYSA-N
XLogP3.50
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.50
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-(4-fluorohexylsulfanyl)pentanoic acid?
The IUPAC name of 2-(4-fluorohexylsulfanyl)pentanoic acid (CID 87339897) is 2-(4-fluorohexylsulfanyl)pentanoic acid.
What is the SMILES notation for 2-(4-fluorohexylsulfanyl)pentanoic acid?
The canonical SMILES for 2-(4-fluorohexylsulfanyl)pentanoic acid is CCCC(SCCCC(F)CC)C(=O)O.
What is the InChIKey of 2-(4-fluorohexylsulfanyl)pentanoic acid?
The InChIKey is XIONFJNBWAAIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21FO2S/c1-3-6-10(11(13)14)15-8-5-7-9(12)4-2/h9-10H,3-8H2,1-2H3,(H,13,14).
What are the key properties of 2-(4-fluorohexylsulfanyl)pentanoic acid?
2-(4-fluorohexylsulfanyl)pentanoic acid has a molecular weight of 236.35 g/mol, XLogP of 3.50, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorohexylsulfanyl)pentanoic acid is sourced from PubChem (CID 87339897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).