3-(3-methylsulfanylanilino)-4-nitrobenzoic acid

C14H12N2O4S — CID 82769534

IUPAC3-(3-methylsulfanylanilino)-4-nitrobenzoic acid
SMILESCSc1cccc(Nc2cc(C(=O)O)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C14H12N2O4S/c1-21-11-4-2-3-10(8-11)15-12-7-9(14(17)18)5-6-13(12)16(19)20/h2-8,15H,1H3,(H,17,18)
InChIKeySLJKIYODMLAQLY-UHFFFAOYSA-N
MW304.33 g/mol
LogP3.76
Rot. Bonds5

About 3-(3-methylsulfanylanilino)-4-nitrobenzoic acid

3-(3-methylsulfanylanilino)-4-nitrobenzoic acid (PubChem CID 82769534) has the molecular formula C14H12N2O4S and a molecular weight of 304.33 g/mol. Its IUPAC name is 3-(3-methylsulfanylanilino)-4-nitrobenzoic acid.

Molecular Properties

Compound Name3-(3-methylsulfanylanilino)-4-nitrobenzoic acid
PubChem CID82769534
Molecular FormulaC14H12N2O4S
Molecular Weight304.33 g/mol
Exact Mass304.05
IUPAC Name3-(3-methylsulfanylanilino)-4-nitrobenzoic acid
SMILESCSc1cccc(Nc2cc(C(=O)O)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C14H12N2O4S/c1-21-11-4-2-3-10(8-11)15-12-7-9(14(17)18)5-6-13(12)16(19)20/h2-8,15H,1H3,(H,17,18)
InChIKeySLJKIYODMLAQLY-UHFFFAOYSA-N
XLogP3.76
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[3-(carboxymethyl)anilino]-4-nitrobenzoic acid
CID 155290854
3-(4-methylanilino)-4-nitrobenzoic acid
CID 82784566
3-(4-bromo-3-fluoroanilino)-4-nitrobenzoic acid
CID 82769588
3-(2,3-dimethylanilino)-4-nitrobenzoic acid
CID 82769872
4-nitro-3-(4-propan-2-ylanilino)benzoic acid
CID 155290351
3-(2-methylanilino)-4-nitrobenzoic acid
CID 82784154
3-(methylamino)-4-nitrobenzoic acid
CID 22184623
4-anilino-3-nitrobenzoic acid
CID 3824366
3-(5-fluoro-4-iodo-2-nitroanilino)benzoic acid
CID 66088297
3-(2-bromoanilino)-4-nitrobenzoic acid
CID 82784705
3-hydrazinyl-N-(3-methylsulfanylphenyl)-2-nitroaniline
CID 80930417
3-(4-iodo-2-nitroanilino)benzoic acid
CID 66064658

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylsulfanylanilino)-4-nitrobenzoic acid?
The IUPAC name of 3-(3-methylsulfanylanilino)-4-nitrobenzoic acid (CID 82769534) is 3-(3-methylsulfanylanilino)-4-nitrobenzoic acid.
What is the SMILES notation for 3-(3-methylsulfanylanilino)-4-nitrobenzoic acid?
The canonical SMILES for 3-(3-methylsulfanylanilino)-4-nitrobenzoic acid is CSc1cccc(Nc2cc(C(=O)O)ccc2[N+](=O)[O-])c1.
What is the InChIKey of 3-(3-methylsulfanylanilino)-4-nitrobenzoic acid?
The InChIKey is SLJKIYODMLAQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4S/c1-21-11-4-2-3-10(8-11)15-12-7-9(14(17)18)5-6-13(12)16(19)20/h2-8,15H,1H3,(H,17,18).
What are the key properties of 3-(3-methylsulfanylanilino)-4-nitrobenzoic acid?
3-(3-methylsulfanylanilino)-4-nitrobenzoic acid has a molecular weight of 304.33 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylsulfanylanilino)-4-nitrobenzoic acid is sourced from PubChem (CID 82769534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).