6-(4-fluorophenyl)sulfanylhexanoic acid

C12H15FO2S — CID 24798679

IUPAC6-(4-fluorophenyl)sulfanylhexanoic acid
SMILESO=C(O)CCCCCSc1ccc(F)cc1
InChIInChI=1S/C12H15FO2S/c13-10-5-7-11(8-6-10)16-9-3-1-2-4-12(14)15/h5-8H,1-4,9H2,(H,14,15)
InChIKeyIMKWXJLOBKIPRC-UHFFFAOYSA-N
MW242.31 g/mol
LogP3.56
Rot. Bonds7

About 6-(4-fluorophenyl)sulfanylhexanoic acid

6-(4-fluorophenyl)sulfanylhexanoic acid (PubChem CID 24798679) has the molecular formula C12H15FO2S and a molecular weight of 242.31 g/mol. Its IUPAC name is 6-(4-fluorophenyl)sulfanylhexanoic acid.

Molecular Properties

Compound Name6-(4-fluorophenyl)sulfanylhexanoic acid
PubChem CID24798679
Molecular FormulaC12H15FO2S
Molecular Weight242.31 g/mol
Exact Mass242.08
IUPAC Name6-(4-fluorophenyl)sulfanylhexanoic acid
SMILESO=C(O)CCCCCSc1ccc(F)cc1
InChIInChI=1S/C12H15FO2S/c13-10-5-7-11(8-6-10)16-9-3-1-2-4-12(14)15/h5-8H,1-4,9H2,(H,14,15)
InChIKeyIMKWXJLOBKIPRC-UHFFFAOYSA-N
XLogP3.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 53.56
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 6-(4-fluorophenyl)sulfanylhexanoic acid?
The IUPAC name of 6-(4-fluorophenyl)sulfanylhexanoic acid (CID 24798679) is 6-(4-fluorophenyl)sulfanylhexanoic acid.
What is the SMILES notation for 6-(4-fluorophenyl)sulfanylhexanoic acid?
The canonical SMILES for 6-(4-fluorophenyl)sulfanylhexanoic acid is O=C(O)CCCCCSc1ccc(F)cc1.
What is the InChIKey of 6-(4-fluorophenyl)sulfanylhexanoic acid?
The InChIKey is IMKWXJLOBKIPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO2S/c13-10-5-7-11(8-6-10)16-9-3-1-2-4-12(14)15/h5-8H,1-4,9H2,(H,14,15).
What are the key properties of 6-(4-fluorophenyl)sulfanylhexanoic acid?
6-(4-fluorophenyl)sulfanylhexanoic acid has a molecular weight of 242.31 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)sulfanylhexanoic acid is sourced from PubChem (CID 24798679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).