3-amino-4-(4-aminophenyl)sulfanylbenzoic acid

C13H12N2O2S — CID 91880002

IUPAC3-amino-4-(4-aminophenyl)sulfanylbenzoic acid
SMILESNc1ccc(Sc2ccc(C(=O)O)cc2N)cc1
InChIInChI=1S/C13H12N2O2S/c14-9-2-4-10(5-3-9)18-12-6-1-8(13(16)17)7-11(12)15/h1-7H,14-15H2,(H,16,17)
InChIKeyJFMCSEVUKLWREW-UHFFFAOYSA-N
MW260.32 g/mol
LogP2.70
Rot. Bonds3

About 3-amino-4-(4-aminophenyl)sulfanylbenzoic acid

3-amino-4-(4-aminophenyl)sulfanylbenzoic acid (PubChem CID 91880002) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is 3-amino-4-(4-aminophenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name3-amino-4-(4-aminophenyl)sulfanylbenzoic acid
PubChem CID91880002
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC Name3-amino-4-(4-aminophenyl)sulfanylbenzoic acid
SMILESNc1ccc(Sc2ccc(C(=O)O)cc2N)cc1
InChIInChI=1S/C13H12N2O2S/c14-9-2-4-10(5-3-9)18-12-6-1-8(13(16)17)7-11(12)15/h1-7H,14-15H2,(H,16,17)
InChIKeyJFMCSEVUKLWREW-UHFFFAOYSA-N
XLogP2.70
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-phenylsulfanylbenzoic acid
CID 12590364
4-(4-aminophenyl)sulfanylbenzene-1,3-dicarboxylic acid
CID 91879999
3-amino-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878745
4-(4-aminophenyl)sulfanyl-3-(carboxymethyl)benzoic acid
CID 91880001
3,5-bis[(4-aminophenyl)sulfanyl]benzoic acid
CID 134319397
4-(4-amino-2-cyanophenyl)sulfanylbenzoic acid
CID 91879996
1-[3-amino-4-(4-chlorophenyl)sulfanylphenyl]ethanone
CID 82177453
3-amino-4-(2-carboxy-4-fluorophenyl)sulfanylbenzoic acid
CID 58871989
2-(2-amino-4-carboxyphenyl)sulfanyl-4-methylbenzoic acid
CID 118368452
benzene-1,4-diamine;naphthalene-2,6-dicarboxylic acid
CID 175159598
3-amino-4-hydroxybenzoic acid
CID 161134080
3-amino-4-(4-bromophenyl)sulfanyl-N-methylbenzamide
CID 78984501

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(4-aminophenyl)sulfanylbenzoic acid?
The IUPAC name of 3-amino-4-(4-aminophenyl)sulfanylbenzoic acid (CID 91880002) is 3-amino-4-(4-aminophenyl)sulfanylbenzoic acid.
What is the SMILES notation for 3-amino-4-(4-aminophenyl)sulfanylbenzoic acid?
The canonical SMILES for 3-amino-4-(4-aminophenyl)sulfanylbenzoic acid is Nc1ccc(Sc2ccc(C(=O)O)cc2N)cc1.
What is the InChIKey of 3-amino-4-(4-aminophenyl)sulfanylbenzoic acid?
The InChIKey is JFMCSEVUKLWREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S/c14-9-2-4-10(5-3-9)18-12-6-1-8(13(16)17)7-11(12)15/h1-7H,14-15H2,(H,16,17).
What are the key properties of 3-amino-4-(4-aminophenyl)sulfanylbenzoic acid?
3-amino-4-(4-aminophenyl)sulfanylbenzoic acid has a molecular weight of 260.32 g/mol, XLogP of 2.70, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(4-aminophenyl)sulfanylbenzoic acid is sourced from PubChem (CID 91880002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).