2-(6-fluorohexylsulfanyl)butanoic acid

C10H19FO2S — CID 87339935

IUPAC2-(6-fluorohexylsulfanyl)butanoic acid
SMILESCCC(SCCCCCCF)C(=O)O
InChIInChI=1S/C10H19FO2S/c1-2-9(10(12)13)14-8-6-4-3-5-7-11/h9H,2-8H2,1H3,(H,12,13)
InChIKeyBPBJOPPSTCYVIS-UHFFFAOYSA-N
MW222.32 g/mol
LogP3.11
Rot. Bonds9

About 2-(6-fluorohexylsulfanyl)butanoic acid

2-(6-fluorohexylsulfanyl)butanoic acid (PubChem CID 87339935) has the molecular formula C10H19FO2S and a molecular weight of 222.32 g/mol. Its IUPAC name is 2-(6-fluorohexylsulfanyl)butanoic acid.

Molecular Properties

Compound Name2-(6-fluorohexylsulfanyl)butanoic acid
PubChem CID87339935
Molecular FormulaC10H19FO2S
Molecular Weight222.32 g/mol
Exact Mass222.11
IUPAC Name2-(6-fluorohexylsulfanyl)butanoic acid
SMILESCCC(SCCCCCCF)C(=O)O
InChIInChI=1S/C10H19FO2S/c1-2-9(10(12)13)14-8-6-4-3-5-7-11/h9H,2-8H2,1H3,(H,12,13)
InChIKeyBPBJOPPSTCYVIS-UHFFFAOYSA-N
XLogP3.11
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.32
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(6-fluorohexylsulfanyl)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(6-fluorohexylsulfanyl)butanoic acid?
The IUPAC name of 2-(6-fluorohexylsulfanyl)butanoic acid (CID 87339935) is 2-(6-fluorohexylsulfanyl)butanoic acid.
What is the SMILES notation for 2-(6-fluorohexylsulfanyl)butanoic acid?
The canonical SMILES for 2-(6-fluorohexylsulfanyl)butanoic acid is CCC(SCCCCCCF)C(=O)O.
What is the InChIKey of 2-(6-fluorohexylsulfanyl)butanoic acid?
The InChIKey is BPBJOPPSTCYVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19FO2S/c1-2-9(10(12)13)14-8-6-4-3-5-7-11/h9H,2-8H2,1H3,(H,12,13).
What are the key properties of 2-(6-fluorohexylsulfanyl)butanoic acid?
2-(6-fluorohexylsulfanyl)butanoic acid has a molecular weight of 222.32 g/mol, XLogP of 3.11, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluorohexylsulfanyl)butanoic acid is sourced from PubChem (CID 87339935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).