2-[4-[(2-amino-5-fluorophenyl)sulfanylmethyl]phenyl]acetic acid

C15H14FNO2S — CID 105345258

IUPAC2-[4-[(2-amino-5-fluorophenyl)sulfanylmethyl]phenyl]acetic acid
SMILESNc1ccc(F)cc1SCc1ccc(CC(=O)O)cc1
InChIInChI=1S/C15H14FNO2S/c16-12-5-6-13(17)14(8-12)20-9-11-3-1-10(2-4-11)7-15(18)19/h1-6,8H,7,9,17H2,(H,18,19)
InChIKeyJPVAZTGIUJRWDI-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.33
Rot. Bonds5

About 2-[4-[(2-amino-5-fluorophenyl)sulfanylmethyl]phenyl]acetic acid

2-[4-[(2-amino-5-fluorophenyl)sulfanylmethyl]phenyl]acetic acid (PubChem CID 105345258) has the molecular formula C15H14FNO2S and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-[4-[(2-amino-5-fluorophenyl)sulfanylmethyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2-amino-5-fluorophenyl)sulfanylmethyl]phenyl]acetic acid
PubChem CID105345258
Molecular FormulaC15H14FNO2S
Molecular Weight291.35 g/mol
Exact Mass291.07
IUPAC Name2-[4-[(2-amino-5-fluorophenyl)sulfanylmethyl]phenyl]acetic acid
SMILESNc1ccc(F)cc1SCc1ccc(CC(=O)O)cc1
InChIInChI=1S/C15H14FNO2S/c16-12-5-6-13(17)14(8-12)20-9-11-3-1-10(2-4-11)7-15(18)19/h1-6,8H,7,9,17H2,(H,18,19)
InChIKeyJPVAZTGIUJRWDI-UHFFFAOYSA-N
XLogP3.33
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.33
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-[4-[(2-amino-5-fluorophenyl)sulfanylmethyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(2-amino-5-fluorophenyl)sulfanylmethyl]phenyl]acetic acid (CID 105345258) is 2-[4-[(2-amino-5-fluorophenyl)sulfanylmethyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(2-amino-5-fluorophenyl)sulfanylmethyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(2-amino-5-fluorophenyl)sulfanylmethyl]phenyl]acetic acid is Nc1ccc(F)cc1SCc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[(2-amino-5-fluorophenyl)sulfanylmethyl]phenyl]acetic acid?
The InChIKey is JPVAZTGIUJRWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO2S/c16-12-5-6-13(17)14(8-12)20-9-11-3-1-10(2-4-11)7-15(18)19/h1-6,8H,7,9,17H2,(H,18,19).
What are the key properties of 2-[4-[(2-amino-5-fluorophenyl)sulfanylmethyl]phenyl]acetic acid?
2-[4-[(2-amino-5-fluorophenyl)sulfanylmethyl]phenyl]acetic acid has a molecular weight of 291.35 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-amino-5-fluorophenyl)sulfanylmethyl]phenyl]acetic acid is sourced from PubChem (CID 105345258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).