2-[(5-amino-2-methylphenyl)sulfanylmethyl]benzoic acid

C15H15NO2S — CID 79140772

IUPAC2-[(5-amino-2-methylphenyl)sulfanylmethyl]benzoic acid
SMILESCc1ccc(N)cc1SCc1ccccc1C(=O)O
InChIInChI=1S/C15H15NO2S/c1-10-6-7-12(16)8-14(10)19-9-11-4-2-3-5-13(11)15(17)18/h2-8H,9,16H2,1H3,(H,17,18)
InChIKeyCPIVTPGLOQZAOV-UHFFFAOYSA-N
MW273.36 g/mol
LogP3.57
Rot. Bonds4

About 2-[(5-amino-2-methylphenyl)sulfanylmethyl]benzoic acid

2-[(5-amino-2-methylphenyl)sulfanylmethyl]benzoic acid (PubChem CID 79140772) has the molecular formula C15H15NO2S and a molecular weight of 273.36 g/mol. Its IUPAC name is 2-[(5-amino-2-methylphenyl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name2-[(5-amino-2-methylphenyl)sulfanylmethyl]benzoic acid
PubChem CID79140772
Molecular FormulaC15H15NO2S
Molecular Weight273.36 g/mol
Exact Mass273.08
IUPAC Name2-[(5-amino-2-methylphenyl)sulfanylmethyl]benzoic acid
SMILESCc1ccc(N)cc1SCc1ccccc1C(=O)O
InChIInChI=1S/C15H15NO2S/c1-10-6-7-12(16)8-14(10)19-9-11-4-2-3-5-13(11)15(17)18/h2-8H,9,16H2,1H3,(H,17,18)
InChIKeyCPIVTPGLOQZAOV-UHFFFAOYSA-N
XLogP3.57
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 53.57
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-[(5-amino-2-methylphenyl)sulfanylmethyl]benzamide
CID 79141355
2-[(2-amino-4-chlorophenyl)sulfanylmethyl]benzoic acid
CID 61319450
2-[(5-amino-2-chlorophenyl)sulfanylmethyl]benzohydrazide
CID 79142609
3-[(5-amino-2-methylphenyl)sulfanylmethyl]thiophene-2-carbohydrazide
CID 79141449
3-(5-amino-2-methylphenyl)sulfanyl-2,2-dimethylpropanoic acid
CID 79629846
2-[(4-amino-2-chlorophenyl)sulfanylmethyl]benzamide
CID 43305543
2-[(4-methylquinolin-2-yl)sulfanylmethyl]benzoic acid
CID 46302630
3-[(3,5-dimethylphenyl)methylsulfanyl]-4-methylaniline
CID 79141939
ethane;2-(methylsulfanylmethyl)benzoic acid
CID 145108168
4-(5-amino-2-methylphenyl)sulfanyl-3-hydroxybutanoic acid
CID 82777479
3-methyl-4-[(2-methylphenyl)methylsulfanyl]aniline
CID 43303257
2-(naphthalen-2-ylsulfanylmethyl)benzoic acid
CID 22683037

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-2-methylphenyl)sulfanylmethyl]benzoic acid?
The IUPAC name of 2-[(5-amino-2-methylphenyl)sulfanylmethyl]benzoic acid (CID 79140772) is 2-[(5-amino-2-methylphenyl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 2-[(5-amino-2-methylphenyl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 2-[(5-amino-2-methylphenyl)sulfanylmethyl]benzoic acid is Cc1ccc(N)cc1SCc1ccccc1C(=O)O.
What is the InChIKey of 2-[(5-amino-2-methylphenyl)sulfanylmethyl]benzoic acid?
The InChIKey is CPIVTPGLOQZAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2S/c1-10-6-7-12(16)8-14(10)19-9-11-4-2-3-5-13(11)15(17)18/h2-8H,9,16H2,1H3,(H,17,18).
What are the key properties of 2-[(5-amino-2-methylphenyl)sulfanylmethyl]benzoic acid?
2-[(5-amino-2-methylphenyl)sulfanylmethyl]benzoic acid has a molecular weight of 273.36 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-2-methylphenyl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 79140772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).