2-amino-3-(4-hydroxybutan-2-ylsulfanyl)benzoic acid

C11H15NO3S — CID 115547675

IUPAC2-amino-3-(4-hydroxybutan-2-ylsulfanyl)benzoic acid
SMILESCC(CCO)Sc1cccc(C(=O)O)c1N
InChIInChI=1S/C11H15NO3S/c1-7(5-6-13)16-9-4-2-3-8(10(9)12)11(14)15/h2-4,7,13H,5-6,12H2,1H3,(H,14,15)
InChIKeyKJZHGONYQMEVOD-UHFFFAOYSA-N
MW241.31 g/mol
LogP1.83
Rot. Bonds5

About 2-amino-3-(4-hydroxybutan-2-ylsulfanyl)benzoic acid

2-amino-3-(4-hydroxybutan-2-ylsulfanyl)benzoic acid (PubChem CID 115547675) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is 2-amino-3-(4-hydroxybutan-2-ylsulfanyl)benzoic acid.

Molecular Properties

Compound Name2-amino-3-(4-hydroxybutan-2-ylsulfanyl)benzoic acid
PubChem CID115547675
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Name2-amino-3-(4-hydroxybutan-2-ylsulfanyl)benzoic acid
SMILESCC(CCO)Sc1cccc(C(=O)O)c1N
InChIInChI=1S/C11H15NO3S/c1-7(5-6-13)16-9-4-2-3-8(10(9)12)11(14)15/h2-4,7,13H,5-6,12H2,1H3,(H,14,15)
InChIKeyKJZHGONYQMEVOD-UHFFFAOYSA-N
XLogP1.83
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 51.83
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

2-amino-3-(2-methylpropylsulfanyl)benzoic acid
CID 115547492
2-fluoro-6-(4-hydroxybutan-2-ylsulfanyl)benzoic acid
CID 79511360
2-(4-hydroxybutan-2-ylsulfanyl)pyridine-3-carboxylic acid
CID 66104811
2-amino-3-[(3R)-3-aminobutanoyl]benzoic acid
CID 23405622
2-amino-3-phenylsulfanylbenzoic acid
CID 115547407
2-amino-3-[(3-methylphenyl)methylsulfanyl]benzoic acid
CID 115547600
2-aminobenzene-1,3-dicarboxylic acid;cobalt
CID 174944347
5-(dimethylsulfamoyl)-2-(4-hydroxybutan-2-ylsulfanyl)benzoic acid
CID 66104601
2-amino-3-(3-hydroxypropyl)benzoic acid
CID 121470801
2-amino-3-[1-hydroxypropan-2-yl(methyl)amino]benzoic acid
CID 104553690
2-amino-3-(pentan-2-ylamino)benzoic acid
CID 115544247
2-(2-amino-3-chlorophenyl)sulfanylpropan-1-ol
CID 104835639

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-hydroxybutan-2-ylsulfanyl)benzoic acid?
The IUPAC name of 2-amino-3-(4-hydroxybutan-2-ylsulfanyl)benzoic acid (CID 115547675) is 2-amino-3-(4-hydroxybutan-2-ylsulfanyl)benzoic acid.
What is the SMILES notation for 2-amino-3-(4-hydroxybutan-2-ylsulfanyl)benzoic acid?
The canonical SMILES for 2-amino-3-(4-hydroxybutan-2-ylsulfanyl)benzoic acid is CC(CCO)Sc1cccc(C(=O)O)c1N.
What is the InChIKey of 2-amino-3-(4-hydroxybutan-2-ylsulfanyl)benzoic acid?
The InChIKey is KJZHGONYQMEVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-7(5-6-13)16-9-4-2-3-8(10(9)12)11(14)15/h2-4,7,13H,5-6,12H2,1H3,(H,14,15).
What are the key properties of 2-amino-3-(4-hydroxybutan-2-ylsulfanyl)benzoic acid?
2-amino-3-(4-hydroxybutan-2-ylsulfanyl)benzoic acid has a molecular weight of 241.31 g/mol, XLogP of 1.83, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-hydroxybutan-2-ylsulfanyl)benzoic acid is sourced from PubChem (CID 115547675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).