6-[2-(4-fluorophenyl)sulfanylethylamino]-4,4-dimethylhexanoic acid

C16H24FNO2S — CID 65287421

IUPAC6-[2-(4-fluorophenyl)sulfanylethylamino]-4,4-dimethylhexanoic acid
SMILESCC(C)(CCNCCSc1ccc(F)cc1)CCC(=O)O
InChIInChI=1S/C16H24FNO2S/c1-16(2,8-7-15(19)20)9-10-18-11-12-21-14-5-3-13(17)4-6-14/h3-6,18H,7-12H2,1-2H3,(H,19,20)
InChIKeyTYHMPWNUXUSZJX-UHFFFAOYSA-N
MW313.44 g/mol
LogP3.79
Rot. Bonds10

About 6-[2-(4-fluorophenyl)sulfanylethylamino]-4,4-dimethylhexanoic acid

6-[2-(4-fluorophenyl)sulfanylethylamino]-4,4-dimethylhexanoic acid (PubChem CID 65287421) has the molecular formula C16H24FNO2S and a molecular weight of 313.44 g/mol. Its IUPAC name is 6-[2-(4-fluorophenyl)sulfanylethylamino]-4,4-dimethylhexanoic acid.

Molecular Properties

Compound Name6-[2-(4-fluorophenyl)sulfanylethylamino]-4,4-dimethylhexanoic acid
PubChem CID65287421
Molecular FormulaC16H24FNO2S
Molecular Weight313.44 g/mol
Exact Mass313.15
IUPAC Name6-[2-(4-fluorophenyl)sulfanylethylamino]-4,4-dimethylhexanoic acid
SMILESCC(C)(CCNCCSc1ccc(F)cc1)CCC(=O)O
InChIInChI=1S/C16H24FNO2S/c1-16(2,8-7-15(19)20)9-10-18-11-12-21-14-5-3-13(17)4-6-14/h3-6,18H,7-12H2,1-2H3,(H,19,20)
InChIKeyTYHMPWNUXUSZJX-UHFFFAOYSA-N
XLogP3.79
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[2-(4-fluorophenyl)sulfanylethylamino]-4,4-dimethylhexanoic acid?
The IUPAC name of 6-[2-(4-fluorophenyl)sulfanylethylamino]-4,4-dimethylhexanoic acid (CID 65287421) is 6-[2-(4-fluorophenyl)sulfanylethylamino]-4,4-dimethylhexanoic acid.
What is the SMILES notation for 6-[2-(4-fluorophenyl)sulfanylethylamino]-4,4-dimethylhexanoic acid?
The canonical SMILES for 6-[2-(4-fluorophenyl)sulfanylethylamino]-4,4-dimethylhexanoic acid is CC(C)(CCNCCSc1ccc(F)cc1)CCC(=O)O.
What is the InChIKey of 6-[2-(4-fluorophenyl)sulfanylethylamino]-4,4-dimethylhexanoic acid?
The InChIKey is TYHMPWNUXUSZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FNO2S/c1-16(2,8-7-15(19)20)9-10-18-11-12-21-14-5-3-13(17)4-6-14/h3-6,18H,7-12H2,1-2H3,(H,19,20).
What are the key properties of 6-[2-(4-fluorophenyl)sulfanylethylamino]-4,4-dimethylhexanoic acid?
6-[2-(4-fluorophenyl)sulfanylethylamino]-4,4-dimethylhexanoic acid has a molecular weight of 313.44 g/mol, XLogP of 3.79, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-fluorophenyl)sulfanylethylamino]-4,4-dimethylhexanoic acid is sourced from PubChem (CID 65287421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).