3-hydroxy-4-[(2-methylsulfanylacetyl)amino]benzoic acid

C10H11NO4S — CID 60826514

IUPAC3-hydroxy-4-[(2-methylsulfanylacetyl)amino]benzoic acid
SMILESCSCC(=O)Nc1ccc(C(=O)O)cc1O
InChIInChI=1S/C10H11NO4S/c1-16-5-9(13)11-7-3-2-6(10(14)15)4-8(7)12/h2-4,12H,5H2,1H3,(H,11,13)(H,14,15)
InChIKeyVYHVOARPDVGKRU-UHFFFAOYSA-N
MW241.27 g/mol
LogP1.39
Rot. Bonds4

About 3-hydroxy-4-[(2-methylsulfanylacetyl)amino]benzoic acid

3-hydroxy-4-[(2-methylsulfanylacetyl)amino]benzoic acid (PubChem CID 60826514) has the molecular formula C10H11NO4S and a molecular weight of 241.27 g/mol. Its IUPAC name is 3-hydroxy-4-[(2-methylsulfanylacetyl)amino]benzoic acid.

Molecular Properties

Compound Name3-hydroxy-4-[(2-methylsulfanylacetyl)amino]benzoic acid
PubChem CID60826514
Molecular FormulaC10H11NO4S
Molecular Weight241.27 g/mol
Exact Mass241.04
IUPAC Name3-hydroxy-4-[(2-methylsulfanylacetyl)amino]benzoic acid
SMILESCSCC(=O)Nc1ccc(C(=O)O)cc1O
InChIInChI=1S/C10H11NO4S/c1-16-5-9(13)11-7-3-2-6(10(14)15)4-8(7)12/h2-4,12H,5H2,1H3,(H,11,13)(H,14,15)
InChIKeyVYHVOARPDVGKRU-UHFFFAOYSA-N
XLogP1.39
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[(2-methylsulfanylacetyl)amino]benzoic acid?
The IUPAC name of 3-hydroxy-4-[(2-methylsulfanylacetyl)amino]benzoic acid (CID 60826514) is 3-hydroxy-4-[(2-methylsulfanylacetyl)amino]benzoic acid.
What is the SMILES notation for 3-hydroxy-4-[(2-methylsulfanylacetyl)amino]benzoic acid?
The canonical SMILES for 3-hydroxy-4-[(2-methylsulfanylacetyl)amino]benzoic acid is CSCC(=O)Nc1ccc(C(=O)O)cc1O.
What is the InChIKey of 3-hydroxy-4-[(2-methylsulfanylacetyl)amino]benzoic acid?
The InChIKey is VYHVOARPDVGKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4S/c1-16-5-9(13)11-7-3-2-6(10(14)15)4-8(7)12/h2-4,12H,5H2,1H3,(H,11,13)(H,14,15).
What are the key properties of 3-hydroxy-4-[(2-methylsulfanylacetyl)amino]benzoic acid?
3-hydroxy-4-[(2-methylsulfanylacetyl)amino]benzoic acid has a molecular weight of 241.27 g/mol, XLogP of 1.39, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[(2-methylsulfanylacetyl)amino]benzoic acid is sourced from PubChem (CID 60826514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).