2-[(2-amino-4-fluorophenyl)sulfanylmethyl]-2-butylhexanoic acid

C17H26FNO2S — CID 59925811

IUPAC2-[(2-amino-4-fluorophenyl)sulfanylmethyl]-2-butylhexanoic acid
SMILESCCCCC(CCCC)(CSc1ccc(F)cc1N)C(=O)O
InChIInChI=1S/C17H26FNO2S/c1-3-5-9-17(16(20)21,10-6-4-2)12-22-15-8-7-13(18)11-14(15)19/h7-8,11H,3-6,9-10,12,19H2,1-2H3,(H,20,21)
InChIKeyDGBVFCHPTQFWET-UHFFFAOYSA-N
MW327.46 g/mol
LogP4.95
Rot. Bonds10

About 2-[(2-amino-4-fluorophenyl)sulfanylmethyl]-2-butylhexanoic acid

2-[(2-amino-4-fluorophenyl)sulfanylmethyl]-2-butylhexanoic acid (PubChem CID 59925811) has the molecular formula C17H26FNO2S and a molecular weight of 327.46 g/mol. Its IUPAC name is 2-[(2-amino-4-fluorophenyl)sulfanylmethyl]-2-butylhexanoic acid.

Molecular Properties

Compound Name2-[(2-amino-4-fluorophenyl)sulfanylmethyl]-2-butylhexanoic acid
PubChem CID59925811
Molecular FormulaC17H26FNO2S
Molecular Weight327.46 g/mol
Exact Mass327.17
IUPAC Name2-[(2-amino-4-fluorophenyl)sulfanylmethyl]-2-butylhexanoic acid
SMILESCCCCC(CCCC)(CSc1ccc(F)cc1N)C(=O)O
InChIInChI=1S/C17H26FNO2S/c1-3-5-9-17(16(20)21,10-6-4-2)12-22-15-8-7-13(18)11-14(15)19/h7-8,11H,3-6,9-10,12,19H2,1-2H3,(H,20,21)
InChIKeyDGBVFCHPTQFWET-UHFFFAOYSA-N
XLogP4.95
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.46
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-4-fluorophenyl)sulfanylmethyl]-2-butylhexanoic acid?
The IUPAC name of 2-[(2-amino-4-fluorophenyl)sulfanylmethyl]-2-butylhexanoic acid (CID 59925811) is 2-[(2-amino-4-fluorophenyl)sulfanylmethyl]-2-butylhexanoic acid.
What is the SMILES notation for 2-[(2-amino-4-fluorophenyl)sulfanylmethyl]-2-butylhexanoic acid?
The canonical SMILES for 2-[(2-amino-4-fluorophenyl)sulfanylmethyl]-2-butylhexanoic acid is CCCCC(CCCC)(CSc1ccc(F)cc1N)C(=O)O.
What is the InChIKey of 2-[(2-amino-4-fluorophenyl)sulfanylmethyl]-2-butylhexanoic acid?
The InChIKey is DGBVFCHPTQFWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FNO2S/c1-3-5-9-17(16(20)21,10-6-4-2)12-22-15-8-7-13(18)11-14(15)19/h7-8,11H,3-6,9-10,12,19H2,1-2H3,(H,20,21).
What are the key properties of 2-[(2-amino-4-fluorophenyl)sulfanylmethyl]-2-butylhexanoic acid?
2-[(2-amino-4-fluorophenyl)sulfanylmethyl]-2-butylhexanoic acid has a molecular weight of 327.46 g/mol, XLogP of 4.95, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-4-fluorophenyl)sulfanylmethyl]-2-butylhexanoic acid is sourced from PubChem (CID 59925811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).