2-amino-3-[(3-methylphenyl)methylsulfanyl]benzoic acid

C15H15NO2S — CID 115547600

IUPAC2-amino-3-[(3-methylphenyl)methylsulfanyl]benzoic acid
SMILESCc1cccc(CSc2cccc(C(=O)O)c2N)c1
InChIInChI=1S/C15H15NO2S/c1-10-4-2-5-11(8-10)9-19-13-7-3-6-12(14(13)16)15(17)18/h2-8H,9,16H2,1H3,(H,17,18)
InChIKeyFIUVTNFLWBIHRX-UHFFFAOYSA-N
MW273.36 g/mol
LogP3.57
Rot. Bonds4

About 2-amino-3-[(3-methylphenyl)methylsulfanyl]benzoic acid

2-amino-3-[(3-methylphenyl)methylsulfanyl]benzoic acid (PubChem CID 115547600) has the molecular formula C15H15NO2S and a molecular weight of 273.36 g/mol. Its IUPAC name is 2-amino-3-[(3-methylphenyl)methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name2-amino-3-[(3-methylphenyl)methylsulfanyl]benzoic acid
PubChem CID115547600
Molecular FormulaC15H15NO2S
Molecular Weight273.36 g/mol
Exact Mass273.08
IUPAC Name2-amino-3-[(3-methylphenyl)methylsulfanyl]benzoic acid
SMILESCc1cccc(CSc2cccc(C(=O)O)c2N)c1
InChIInChI=1S/C15H15NO2S/c1-10-4-2-5-11(8-10)9-19-13-7-3-6-12(14(13)16)15(17)18/h2-8H,9,16H2,1H3,(H,17,18)
InChIKeyFIUVTNFLWBIHRX-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

3-methyl-2-[(3-methylphenyl)methylsulfanyl]benzoic acid
CID 107112680
1-[2-[(3-methylphenyl)methylsulfanyl]phenyl]propan-1-one
CID 112677690
2-amino-3-benzylsulfanylbenzamide
CID 113333393
2-[(3-methylphenyl)methylsulfanylmethyl]benzoic acid
CID 62769683
2-amino-3-(2-methylpropylsulfanyl)benzoic acid
CID 115547492
2-chloro-5-[(3-methylphenyl)methylsulfanyl]benzoic acid
CID 113371633
5-iodo-2-[(3-methylphenyl)methylsulfanyl]aniline
CID 66081378
3-[(2-aminophenyl)sulfanylmethyl]benzoic acid
CID 61317411
2-amino-3-(4-hydroxybutan-2-ylsulfanyl)benzoic acid
CID 115547675
3,5-difluoro-4-[(3-methylphenyl)methylsulfanyl]benzoic acid
CID 63537880
5-[(3-methylphenyl)methylsulfanyl]-2-propan-2-ylpyrimidine-4-carboxylic acid
CID 62771097
2-[[4-[(2-carboxyphenyl)sulfanylmethyl]phenyl]methylsulfanyl]benzoic acid
CID 4101619

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(3-methylphenyl)methylsulfanyl]benzoic acid?
The IUPAC name of 2-amino-3-[(3-methylphenyl)methylsulfanyl]benzoic acid (CID 115547600) is 2-amino-3-[(3-methylphenyl)methylsulfanyl]benzoic acid.
What is the SMILES notation for 2-amino-3-[(3-methylphenyl)methylsulfanyl]benzoic acid?
The canonical SMILES for 2-amino-3-[(3-methylphenyl)methylsulfanyl]benzoic acid is Cc1cccc(CSc2cccc(C(=O)O)c2N)c1.
What is the InChIKey of 2-amino-3-[(3-methylphenyl)methylsulfanyl]benzoic acid?
The InChIKey is FIUVTNFLWBIHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2S/c1-10-4-2-5-11(8-10)9-19-13-7-3-6-12(14(13)16)15(17)18/h2-8H,9,16H2,1H3,(H,17,18).
What are the key properties of 2-amino-3-[(3-methylphenyl)methylsulfanyl]benzoic acid?
2-amino-3-[(3-methylphenyl)methylsulfanyl]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-amino-3-[(3-methylphenyl)methylsulfanyl]benzoic acid is sourced from PubChem (CID 115547600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).