2-amino-3-phenylsulfanylbenzoic acid

C13H11NO2S — CID 115547407

IUPAC2-amino-3-phenylsulfanylbenzoic acid
SMILESNc1c(Sc2ccccc2)cccc1C(=O)O
InChIInChI=1S/C13H11NO2S/c14-12-10(13(15)16)7-4-8-11(12)17-9-5-2-1-3-6-9/h1-8H,14H2,(H,15,16)
InChIKeyXXUDWRSSIRJKGY-UHFFFAOYSA-N
MW245.30 g/mol
LogP3.12
Rot. Bonds3

About 2-amino-3-phenylsulfanylbenzoic acid

2-amino-3-phenylsulfanylbenzoic acid (PubChem CID 115547407) has the molecular formula C13H11NO2S and a molecular weight of 245.30 g/mol. Its IUPAC name is 2-amino-3-phenylsulfanylbenzoic acid.

Molecular Properties

Compound Name2-amino-3-phenylsulfanylbenzoic acid
PubChem CID115547407
Molecular FormulaC13H11NO2S
Molecular Weight245.30 g/mol
Exact Mass245.05
IUPAC Name2-amino-3-phenylsulfanylbenzoic acid
SMILESNc1c(Sc2ccccc2)cccc1C(=O)O
InChIInChI=1S/C13H11NO2S/c14-12-10(13(15)16)7-4-8-11(12)17-9-5-2-1-3-6-9/h1-8H,14H2,(H,15,16)
InChIKeyXXUDWRSSIRJKGY-UHFFFAOYSA-N
XLogP3.12
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 53.12
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

2-amino-3-(4-methylsulfonylphenyl)sulfanylbenzoic acid
CID 115547632
2-phenylsulfanylbenzoic acid;2-phenylsulfanylbenzoyl chloride
CID 161226077
2-aminobenzene-1,3-dicarboxylic acid;cobalt
CID 174944347
2-amino-3-(4-methylphenyl)sulfanylbenzamide
CID 113333397
2-amino-3-(1,3-benzothiazol-2-ylsulfanyl)benzoic acid
CID 115547402
2-amino-3-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid
CID 115547475
2-(4-fluorophenyl)sulfanylbenzoic acid
CID 14418768
2-amino-3-(2-methylpropylsulfanyl)benzoic acid
CID 115547492
ethyl 2-phenylsulfanylbenzoate;methane;2-phenylsulfanylbenzoic acid
CID 158492755
1-[2,3-bis(phenylsulfanyl)phenyl]ethanone
CID 150211220
bis[2-(4-aminophenyl)sulfanylphenyl]methanone
CID 67895042
2-amino-3-(4-hydroxybutan-2-ylsulfanyl)benzoic acid
CID 115547675

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-phenylsulfanylbenzoic acid?
The IUPAC name of 2-amino-3-phenylsulfanylbenzoic acid (CID 115547407) is 2-amino-3-phenylsulfanylbenzoic acid.
What is the SMILES notation for 2-amino-3-phenylsulfanylbenzoic acid?
The canonical SMILES for 2-amino-3-phenylsulfanylbenzoic acid is Nc1c(Sc2ccccc2)cccc1C(=O)O.
What is the InChIKey of 2-amino-3-phenylsulfanylbenzoic acid?
The InChIKey is XXUDWRSSIRJKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2S/c14-12-10(13(15)16)7-4-8-11(12)17-9-5-2-1-3-6-9/h1-8H,14H2,(H,15,16).
What are the key properties of 2-amino-3-phenylsulfanylbenzoic acid?
2-amino-3-phenylsulfanylbenzoic acid has a molecular weight of 245.30 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-phenylsulfanylbenzoic acid is sourced from PubChem (CID 115547407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).