5-amino-2-(2-methylsulfanylethylamino)benzoic acid

C10H14N2O2S — CID 63961847

IUPAC5-amino-2-(2-methylsulfanylethylamino)benzoic acid
SMILESCSCCNc1ccc(N)cc1C(=O)O
InChIInChI=1S/C10H14N2O2S/c1-15-5-4-12-9-3-2-7(11)6-8(9)10(13)14/h2-3,6,12H,4-5,11H2,1H3,(H,13,14)
InChIKeyGVBPRHJXTYGWKZ-UHFFFAOYSA-N
MW226.30 g/mol
LogP1.74
Rot. Bonds5

About 5-amino-2-(2-methylsulfanylethylamino)benzoic acid

5-amino-2-(2-methylsulfanylethylamino)benzoic acid (PubChem CID 63961847) has the molecular formula C10H14N2O2S and a molecular weight of 226.30 g/mol. Its IUPAC name is 5-amino-2-(2-methylsulfanylethylamino)benzoic acid.

Molecular Properties

Compound Name5-amino-2-(2-methylsulfanylethylamino)benzoic acid
PubChem CID63961847
Molecular FormulaC10H14N2O2S
Molecular Weight226.30 g/mol
Exact Mass226.08
IUPAC Name5-amino-2-(2-methylsulfanylethylamino)benzoic acid
SMILESCSCCNc1ccc(N)cc1C(=O)O
InChIInChI=1S/C10H14N2O2S/c1-15-5-4-12-9-3-2-7(11)6-8(9)10(13)14/h2-3,6,12H,4-5,11H2,1H3,(H,13,14)
InChIKeyGVBPRHJXTYGWKZ-UHFFFAOYSA-N
XLogP1.74
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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5-amino-2-(5,5,5-trifluoropentylamino)benzoic acid
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5-amino-2-(2-methylsulfanylethylamino)benzonitrile
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5-amino-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzoic acid
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5-amino-2-[2-(1-methylpyrazol-3-yl)ethylamino]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(2-methylsulfanylethylamino)benzoic acid?
The IUPAC name of 5-amino-2-(2-methylsulfanylethylamino)benzoic acid (CID 63961847) is 5-amino-2-(2-methylsulfanylethylamino)benzoic acid.
What is the SMILES notation for 5-amino-2-(2-methylsulfanylethylamino)benzoic acid?
The canonical SMILES for 5-amino-2-(2-methylsulfanylethylamino)benzoic acid is CSCCNc1ccc(N)cc1C(=O)O.
What is the InChIKey of 5-amino-2-(2-methylsulfanylethylamino)benzoic acid?
The InChIKey is GVBPRHJXTYGWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S/c1-15-5-4-12-9-3-2-7(11)6-8(9)10(13)14/h2-3,6,12H,4-5,11H2,1H3,(H,13,14).
What are the key properties of 5-amino-2-(2-methylsulfanylethylamino)benzoic acid?
5-amino-2-(2-methylsulfanylethylamino)benzoic acid has a molecular weight of 226.30 g/mol, XLogP of 1.74, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(2-methylsulfanylethylamino)benzoic acid is sourced from PubChem (CID 63961847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).