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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Related Compounds

2-[(4-chlorophenyl)methylsulfanyl]-4-fluoroaniline
CID 79147531
2-[(4-tert-butylphenyl)methylsulfanyl]-4-fluoroaniline
CID 79147819
4-fluoro-2-[(4-methoxyphenyl)methylsulfanyl]aniline
CID 79148342
4-[(2-amino-5-fluorophenyl)sulfanylmethyl]-3-bromobenzoic acid
CID 102765890
2-[4-[(5-amino-2-chlorophenyl)sulfanylmethyl]phenyl]acetic acid
CID 105345252
3-(2-amino-5-fluorophenyl)sulfanyl-2-methylpropanoic acid
CID 79148110
2-[(4-fluorophenyl)methylsulfanyl]-4-methoxyaniline
CID 79519098
2-[4-[(2-amino-5-bromophenyl)sulfanylmethyl]phenyl]acetohydrazide
CID 105352521
methyl 3-[(2-amino-5-fluorophenyl)sulfanylmethyl]benzoate
CID 79143786
4-amino-3-benzylsulfanylbenzamide
CID 55189643
2-[4-[(2,5-dichlorophenyl)sulfanylmethyl]phenyl]acetic acid
CID 20989536
CID 6330703
CID 6330703

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).