2-amino-4-(phenylsulfanylmethyl)benzoic acid

C14H13NO2S — CID 142690990

IUPAC2-amino-4-(phenylsulfanylmethyl)benzoic acid
SMILESNc1cc(CSc2ccccc2)ccc1C(=O)O
InChIInChI=1S/C14H13NO2S/c15-13-8-10(6-7-12(13)14(16)17)9-18-11-4-2-1-3-5-11/h1-8H,9,15H2,(H,16,17)
InChIKeyODWYKNMCQNDIIF-UHFFFAOYSA-N
MW259.33 g/mol
LogP3.26
Rot. Bonds4

About 2-amino-4-(phenylsulfanylmethyl)benzoic acid

2-amino-4-(phenylsulfanylmethyl)benzoic acid (PubChem CID 142690990) has the molecular formula C14H13NO2S and a molecular weight of 259.33 g/mol. Its IUPAC name is 2-amino-4-(phenylsulfanylmethyl)benzoic acid.

Molecular Properties

Compound Name2-amino-4-(phenylsulfanylmethyl)benzoic acid
PubChem CID142690990
Molecular FormulaC14H13NO2S
Molecular Weight259.33 g/mol
Exact Mass259.07
IUPAC Name2-amino-4-(phenylsulfanylmethyl)benzoic acid
SMILESNc1cc(CSc2ccccc2)ccc1C(=O)O
InChIInChI=1S/C14H13NO2S/c15-13-8-10(6-7-12(13)14(16)17)9-18-11-4-2-1-3-5-11/h1-8H,9,15H2,(H,16,17)
InChIKeyODWYKNMCQNDIIF-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'}

Analyze 2-amino-4-(phenylsulfanylmethyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-4-[(4-amino-3-carboxyphenyl)methyl]benzoic acid
CID 928521
2-amino-4-(2-iodoethyl)benzoic acid
CID 150187722
2-methoxy-4-(pyridin-4-ylsulfanylmethyl)benzoic acid
CID 106794298
2-amino-2-[4-(phenylsulfanylmethyl)phenyl]acetic acid
CID 155934555
2-amino-4-[2-(3-amino-4-carboxyphenyl)propyl]benzoic acid
CID 172783292
2-methoxy-4-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid
CID 106794194
5-(phenylsulfanylmethyl)furan-2-carboxamide
CID 82041274
[4-(phenylsulfanylmethyl)phenyl]methanol
CID 59255239
2-fluoro-5-[(3-methylphenyl)sulfanylmethyl]benzoic acid
CID 114012294
2-[[4-[(2-carboxyphenyl)sulfanylmethyl]phenyl]methylsulfanyl]benzoic acid
CID 4101619
2-phenylsulfanylethyl 2,4-diaminobenzoate
CID 79227642
2-amino-4-(2-nitroethyl)benzoic acid
CID 67245755

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(phenylsulfanylmethyl)benzoic acid?
The IUPAC name of 2-amino-4-(phenylsulfanylmethyl)benzoic acid (CID 142690990) is 2-amino-4-(phenylsulfanylmethyl)benzoic acid.
What is the SMILES notation for 2-amino-4-(phenylsulfanylmethyl)benzoic acid?
The canonical SMILES for 2-amino-4-(phenylsulfanylmethyl)benzoic acid is Nc1cc(CSc2ccccc2)ccc1C(=O)O.
What is the InChIKey of 2-amino-4-(phenylsulfanylmethyl)benzoic acid?
The InChIKey is ODWYKNMCQNDIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2S/c15-13-8-10(6-7-12(13)14(16)17)9-18-11-4-2-1-3-5-11/h1-8H,9,15H2,(H,16,17).
What are the key properties of 2-amino-4-(phenylsulfanylmethyl)benzoic acid?
2-amino-4-(phenylsulfanylmethyl)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 2-amino-4-(phenylsulfanylmethyl)benzoic acid is sourced from PubChem (CID 142690990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).