2-(4-fluorooctan-2-ylsulfanyl)hexanoic acid

C14H27FO2S — CID 23195213

IUPAC2-(4-fluorooctan-2-ylsulfanyl)hexanoic acid
SMILESCCCCC(F)CC(C)SC(CCCC)C(=O)O
InChIInChI=1S/C14H27FO2S/c1-4-6-8-12(15)10-11(3)18-13(14(16)17)9-7-5-2/h11-13H,4-10H2,1-3H3,(H,16,17)
InChIKeyXIYPKWSQXINSHT-UHFFFAOYSA-N
MW278.43 g/mol
LogP4.67
Rot. Bonds11

About 2-(4-fluorooctan-2-ylsulfanyl)hexanoic acid

2-(4-fluorooctan-2-ylsulfanyl)hexanoic acid (PubChem CID 23195213) has the molecular formula C14H27FO2S and a molecular weight of 278.43 g/mol. Its IUPAC name is 2-(4-fluorooctan-2-ylsulfanyl)hexanoic acid.

Molecular Properties

Compound Name2-(4-fluorooctan-2-ylsulfanyl)hexanoic acid
PubChem CID23195213
Molecular FormulaC14H27FO2S
Molecular Weight278.43 g/mol
Exact Mass278.17
IUPAC Name2-(4-fluorooctan-2-ylsulfanyl)hexanoic acid
SMILESCCCCC(F)CC(C)SC(CCCC)C(=O)O
InChIInChI=1S/C14H27FO2S/c1-4-6-8-12(15)10-11(3)18-13(14(16)17)9-7-5-2/h11-13H,4-10H2,1-3H3,(H,16,17)
InChIKeyXIYPKWSQXINSHT-UHFFFAOYSA-N
XLogP4.67
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.43
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(4-fluorooctan-2-ylsulfanyl)hexanoic 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-(4-fluorooctan-2-ylsulfanyl)hexanoic acid?
The IUPAC name of 2-(4-fluorooctan-2-ylsulfanyl)hexanoic acid (CID 23195213) is 2-(4-fluorooctan-2-ylsulfanyl)hexanoic acid.
What is the SMILES notation for 2-(4-fluorooctan-2-ylsulfanyl)hexanoic acid?
The canonical SMILES for 2-(4-fluorooctan-2-ylsulfanyl)hexanoic acid is CCCCC(F)CC(C)SC(CCCC)C(=O)O.
What is the InChIKey of 2-(4-fluorooctan-2-ylsulfanyl)hexanoic acid?
The InChIKey is XIYPKWSQXINSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27FO2S/c1-4-6-8-12(15)10-11(3)18-13(14(16)17)9-7-5-2/h11-13H,4-10H2,1-3H3,(H,16,17).
What are the key properties of 2-(4-fluorooctan-2-ylsulfanyl)hexanoic acid?
2-(4-fluorooctan-2-ylsulfanyl)hexanoic acid has a molecular weight of 278.43 g/mol, XLogP of 4.67, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorooctan-2-ylsulfanyl)hexanoic acid is sourced from PubChem (CID 23195213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).