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

C16H31FO2S — CID 23195211

IUPAC2-(4-fluorodecan-2-ylsulfanyl)hexanoic acid
SMILESCCCCCCC(F)CC(C)SC(CCCC)C(=O)O
InChIInChI=1S/C16H31FO2S/c1-4-6-8-9-10-14(17)12-13(3)20-15(16(18)19)11-7-5-2/h13-15H,4-12H2,1-3H3,(H,18,19)
InChIKeyVCGYFPMDMVNLII-UHFFFAOYSA-N
MW306.49 g/mol
LogP5.45
Rot. Bonds13

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

2-(4-fluorodecan-2-ylsulfanyl)hexanoic acid (PubChem CID 23195211) has the molecular formula C16H31FO2S and a molecular weight of 306.49 g/mol. Its IUPAC name is 2-(4-fluorodecan-2-ylsulfanyl)hexanoic acid.

Molecular Properties

Compound Name2-(4-fluorodecan-2-ylsulfanyl)hexanoic acid
PubChem CID23195211
Molecular FormulaC16H31FO2S
Molecular Weight306.49 g/mol
Exact Mass306.20
IUPAC Name2-(4-fluorodecan-2-ylsulfanyl)hexanoic acid
SMILESCCCCCCC(F)CC(C)SC(CCCC)C(=O)O
InChIInChI=1S/C16H31FO2S/c1-4-6-8-9-10-14(17)12-13(3)20-15(16(18)19)11-7-5-2/h13-15H,4-12H2,1-3H3,(H,18,19)
InChIKeyVCGYFPMDMVNLII-UHFFFAOYSA-N
XLogP5.45
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.49
LogP ≤ 55.45
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-fluorodecan-2-ylsulfanyl)hexanoic acid?
The IUPAC name of 2-(4-fluorodecan-2-ylsulfanyl)hexanoic acid (CID 23195211) is 2-(4-fluorodecan-2-ylsulfanyl)hexanoic acid.
What is the SMILES notation for 2-(4-fluorodecan-2-ylsulfanyl)hexanoic acid?
The canonical SMILES for 2-(4-fluorodecan-2-ylsulfanyl)hexanoic acid is CCCCCCC(F)CC(C)SC(CCCC)C(=O)O.
What is the InChIKey of 2-(4-fluorodecan-2-ylsulfanyl)hexanoic acid?
The InChIKey is VCGYFPMDMVNLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31FO2S/c1-4-6-8-9-10-14(17)12-13(3)20-15(16(18)19)11-7-5-2/h13-15H,4-12H2,1-3H3,(H,18,19).
What are the key properties of 2-(4-fluorodecan-2-ylsulfanyl)hexanoic acid?
2-(4-fluorodecan-2-ylsulfanyl)hexanoic acid has a molecular weight of 306.49 g/mol, XLogP of 5.45, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorodecan-2-ylsulfanyl)hexanoic acid is sourced from PubChem (CID 23195211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).