3-[(4-amino-3-methylphenyl)sulfanylmethyl]-4-fluorobenzoic acid

C15H14FNO2S — CID 107452050

IUPAC3-[(4-amino-3-methylphenyl)sulfanylmethyl]-4-fluorobenzoic acid
SMILESCc1cc(SCc2cc(C(=O)O)ccc2F)ccc1N
InChIInChI=1S/C15H14FNO2S/c1-9-6-12(3-5-14(9)17)20-8-11-7-10(15(18)19)2-4-13(11)16/h2-7H,8,17H2,1H3,(H,18,19)
InChIKeyGDXFRWFPGVGCSW-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.71
Rot. Bonds4

About 3-[(4-amino-3-methylphenyl)sulfanylmethyl]-4-fluorobenzoic acid

3-[(4-amino-3-methylphenyl)sulfanylmethyl]-4-fluorobenzoic acid (PubChem CID 107452050) has the molecular formula C15H14FNO2S and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-[(4-amino-3-methylphenyl)sulfanylmethyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(4-amino-3-methylphenyl)sulfanylmethyl]-4-fluorobenzoic acid
PubChem CID107452050
Molecular FormulaC15H14FNO2S
Molecular Weight291.35 g/mol
Exact Mass291.07
IUPAC Name3-[(4-amino-3-methylphenyl)sulfanylmethyl]-4-fluorobenzoic acid
SMILESCc1cc(SCc2cc(C(=O)O)ccc2F)ccc1N
InChIInChI=1S/C15H14FNO2S/c1-9-6-12(3-5-14(9)17)20-8-11-7-10(15(18)19)2-4-13(11)16/h2-7H,8,17H2,1H3,(H,18,19)
InChIKeyGDXFRWFPGVGCSW-UHFFFAOYSA-N
XLogP3.71
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.71
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

3-[(4-amino-3-chlorophenyl)sulfanylmethyl]-4-fluorobenzoic acid
CID 107452056
5-[(4-amino-3-methylphenyl)sulfanylmethyl]furan-3-carboxylic acid
CID 79148453
4-[(2,5-difluorophenyl)methylsulfanyl]benzoic acid
CID 54948936
3-[(4-amino-3-methylphenyl)sulfanylmethyl]furan-2-carboxylic acid
CID 79148353
3-[(4-amino-3-methylphenyl)sulfanylmethyl]thiophene-2-carboxylic acid
CID 79147949
3-bromo-4-[(3,4-difluorophenyl)sulfanylmethyl]benzoic acid
CID 102765703
3-[(4-amino-2-fluorophenyl)sulfanylmethyl]-4-fluorobenzoic acid
CID 107452029
3-[(4-aminophenyl)sulfanylmethyl]-4-fluorobenzohydrazide
CID 107459173
4-fluoro-3-[(2-fluorophenyl)sulfanylmethyl]benzoic acid
CID 63098399
3-chloro-4-[(3,4-difluorophenyl)sulfanylmethyl]benzoic acid
CID 102670294
3-(2-aminoethylsulfanylmethyl)-4-fluorobenzoic acid
CID 107452024
2-methyl-4-[(2-methylphenyl)methylsulfanyl]aniline
CID 62771925

Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-3-methylphenyl)sulfanylmethyl]-4-fluorobenzoic acid?
The IUPAC name of 3-[(4-amino-3-methylphenyl)sulfanylmethyl]-4-fluorobenzoic acid (CID 107452050) is 3-[(4-amino-3-methylphenyl)sulfanylmethyl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[(4-amino-3-methylphenyl)sulfanylmethyl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[(4-amino-3-methylphenyl)sulfanylmethyl]-4-fluorobenzoic acid is Cc1cc(SCc2cc(C(=O)O)ccc2F)ccc1N.
What is the InChIKey of 3-[(4-amino-3-methylphenyl)sulfanylmethyl]-4-fluorobenzoic acid?
The InChIKey is GDXFRWFPGVGCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO2S/c1-9-6-12(3-5-14(9)17)20-8-11-7-10(15(18)19)2-4-13(11)16/h2-7H,8,17H2,1H3,(H,18,19).
What are the key properties of 3-[(4-amino-3-methylphenyl)sulfanylmethyl]-4-fluorobenzoic acid?
3-[(4-amino-3-methylphenyl)sulfanylmethyl]-4-fluorobenzoic acid has a molecular weight of 291.35 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-3-methylphenyl)sulfanylmethyl]-4-fluorobenzoic acid is sourced from PubChem (CID 107452050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).