2-bromo-6-(2-methylsulfanylethylamino)benzoic acid

C10H12BrNO2S — CID 114888252

IUPAC2-bromo-6-(2-methylsulfanylethylamino)benzoic acid
SMILESCSCCNc1cccc(Br)c1C(=O)O
InChIInChI=1S/C10H12BrNO2S/c1-15-6-5-12-8-4-2-3-7(11)9(8)10(13)14/h2-4,12H,5-6H2,1H3,(H,13,14)
InChIKeyDIQRVKDVUXOUFC-UHFFFAOYSA-N
MW290.18 g/mol
LogP2.92
Rot. Bonds5

About 2-bromo-6-(2-methylsulfanylethylamino)benzoic acid

2-bromo-6-(2-methylsulfanylethylamino)benzoic acid (PubChem CID 114888252) has the molecular formula C10H12BrNO2S and a molecular weight of 290.18 g/mol. Its IUPAC name is 2-bromo-6-(2-methylsulfanylethylamino)benzoic acid.

Molecular Properties

Compound Name2-bromo-6-(2-methylsulfanylethylamino)benzoic acid
PubChem CID114888252
Molecular FormulaC10H12BrNO2S
Molecular Weight290.18 g/mol
Exact Mass288.98
IUPAC Name2-bromo-6-(2-methylsulfanylethylamino)benzoic acid
SMILESCSCCNc1cccc(Br)c1C(=O)O
InChIInChI=1S/C10H12BrNO2S/c1-15-6-5-12-8-4-2-3-7(11)9(8)10(13)14/h2-4,12H,5-6H2,1H3,(H,13,14)
InChIKeyDIQRVKDVUXOUFC-UHFFFAOYSA-N
XLogP2.92
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.18
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-6-(6-methylsulfanylhexylamino)benzoic acid
CID 114126407
2-bromo-6-(pentylamino)benzoic acid
CID 114887851
2-bromo-6-(2-ethylsulfonylethylamino)benzoic acid
CID 114112444
2-bromo-6-(3-hydroxypentylamino)benzoic acid
CID 114888461
2-bromo-6-[2-(methylsulfamoyl)ethylamino]benzoic acid
CID 106342787
2-bromo-6-(7-methyloctylamino)benzoic acid
CID 107818190
2-bromo-6-(2-methylprop-2-enylamino)benzoic acid
CID 114888497
2-bromo-6-[3-(2-methoxyethoxy)propylamino]benzoic acid
CID 114098773
2-bromo-6-(methylamino)benzoic acid
CID 114887837
2-bromo-6-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoic acid
CID 114888374
2-bromo-6-[(3-methyl-2-propan-2-ylbutyl)amino]benzoic acid
CID 102915374
2-bromo-6-[(2-methoxy-2-methylpropyl)amino]benzoic acid
CID 114888421

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(2-methylsulfanylethylamino)benzoic acid?
The IUPAC name of 2-bromo-6-(2-methylsulfanylethylamino)benzoic acid (CID 114888252) is 2-bromo-6-(2-methylsulfanylethylamino)benzoic acid.
What is the SMILES notation for 2-bromo-6-(2-methylsulfanylethylamino)benzoic acid?
The canonical SMILES for 2-bromo-6-(2-methylsulfanylethylamino)benzoic acid is CSCCNc1cccc(Br)c1C(=O)O.
What is the InChIKey of 2-bromo-6-(2-methylsulfanylethylamino)benzoic acid?
The InChIKey is DIQRVKDVUXOUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO2S/c1-15-6-5-12-8-4-2-3-7(11)9(8)10(13)14/h2-4,12H,5-6H2,1H3,(H,13,14).
What are the key properties of 2-bromo-6-(2-methylsulfanylethylamino)benzoic acid?
2-bromo-6-(2-methylsulfanylethylamino)benzoic acid has a molecular weight of 290.18 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(2-methylsulfanylethylamino)benzoic acid is sourced from PubChem (CID 114888252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).