3-[(2-aminophenyl)sulfanylmethyl]benzoic acid

C14H13NO2S — CID 61317411

IUPAC3-[(2-aminophenyl)sulfanylmethyl]benzoic acid
SMILESNc1ccccc1SCc1cccc(C(=O)O)c1
InChIInChI=1S/C14H13NO2S/c15-12-6-1-2-7-13(12)18-9-10-4-3-5-11(8-10)14(16)17/h1-8H,9,15H2,(H,16,17)
InChIKeyKCKJGMALTFHHNR-UHFFFAOYSA-N
MW259.33 g/mol
LogP3.26
Rot. Bonds4

About 3-[(2-aminophenyl)sulfanylmethyl]benzoic acid

3-[(2-aminophenyl)sulfanylmethyl]benzoic acid (PubChem CID 61317411) has the molecular formula C14H13NO2S and a molecular weight of 259.33 g/mol. Its IUPAC name is 3-[(2-aminophenyl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[(2-aminophenyl)sulfanylmethyl]benzoic acid
PubChem CID61317411
Molecular FormulaC14H13NO2S
Molecular Weight259.33 g/mol
Exact Mass259.07
IUPAC Name3-[(2-aminophenyl)sulfanylmethyl]benzoic acid
SMILESNc1ccccc1SCc1cccc(C(=O)O)c1
InChIInChI=1S/C14H13NO2S/c15-12-6-1-2-7-13(12)18-9-10-4-3-5-11(8-10)14(16)17/h1-8H,9,15H2,(H,16,17)
InChIKeyKCKJGMALTFHHNR-UHFFFAOYSA-N
XLogP3.26
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 53.26
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-[(2-hydroxyphenyl)sulfanylmethyl]benzohydrazide
CID 55213516
4-amino-3-benzylsulfanylbenzamide
CID 55189643
3-[(6-phenylpyridazin-3-yl)sulfanylmethyl]benzoic acid
CID 42763696
3-[(2-amino-4-bromophenyl)sulfanylmethyl]benzohydrazide
CID 63589210
3-[(2-amino-4-chlorophenyl)sulfanylmethyl]benzohydrazide
CID 63582189
3-[(3S)-3-hydroxy-3-phenylpropyl]benzoic acid
CID 125468319
4-benzylsulfanyl-3-fluorobenzoic acid
CID 55106473
methyl 3-[(2-amino-5-fluorophenyl)sulfanylmethyl]benzoate
CID 79143786
3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 28914087
4-[amino(carboxy)methyl]-3-benzylsulfanylbenzoic acid
CID 54369742
3-[(2-amino-5-methoxyphenyl)sulfanylmethyl]benzohydrazide
CID 79515162
3-[(2-amino-6-chlorophenyl)sulfanylmethyl]benzamide
CID 43304597

Frequently Asked Questions

What is the IUPAC name of 3-[(2-aminophenyl)sulfanylmethyl]benzoic acid?
The IUPAC name of 3-[(2-aminophenyl)sulfanylmethyl]benzoic acid (CID 61317411) is 3-[(2-aminophenyl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-[(2-aminophenyl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 3-[(2-aminophenyl)sulfanylmethyl]benzoic acid is Nc1ccccc1SCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(2-aminophenyl)sulfanylmethyl]benzoic acid?
The InChIKey is KCKJGMALTFHHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2S/c15-12-6-1-2-7-13(12)18-9-10-4-3-5-11(8-10)14(16)17/h1-8H,9,15H2,(H,16,17).
What are the key properties of 3-[(2-aminophenyl)sulfanylmethyl]benzoic acid?
3-[(2-aminophenyl)sulfanylmethyl]benzoic acid has a molecular weight of 259.33 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-aminophenyl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 61317411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).