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

C14H20BrNO2S — CID 114126407

IUPAC2-bromo-6-(6-methylsulfanylhexylamino)benzoic acid
SMILESCSCCCCCCNc1cccc(Br)c1C(=O)O
InChIInChI=1S/C14H20BrNO2S/c1-19-10-5-3-2-4-9-16-12-8-6-7-11(15)13(12)14(17)18/h6-8,16H,2-5,9-10H2,1H3,(H,17,18)
InChIKeyCERAQLKEGKLOOF-UHFFFAOYSA-N
MW346.29 g/mol
LogP4.48
Rot. Bonds9

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

2-bromo-6-(6-methylsulfanylhexylamino)benzoic acid (PubChem CID 114126407) has the molecular formula C14H20BrNO2S and a molecular weight of 346.29 g/mol. Its IUPAC name is 2-bromo-6-(6-methylsulfanylhexylamino)benzoic acid.

Molecular Properties

Compound Name2-bromo-6-(6-methylsulfanylhexylamino)benzoic acid
PubChem CID114126407
Molecular FormulaC14H20BrNO2S
Molecular Weight346.29 g/mol
Exact Mass345.04
IUPAC Name2-bromo-6-(6-methylsulfanylhexylamino)benzoic acid
SMILESCSCCCCCCNc1cccc(Br)c1C(=O)O
InChIInChI=1S/C14H20BrNO2S/c1-19-10-5-3-2-4-9-16-12-8-6-7-11(15)13(12)14(17)18/h6-8,16H,2-5,9-10H2,1H3,(H,17,18)
InChIKeyCERAQLKEGKLOOF-UHFFFAOYSA-N
XLogP4.48
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 54.48
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-(2-methylsulfanylethylamino)benzoic acid
CID 114888252
2-bromo-6-(pentylamino)benzoic acid
CID 114887851
2-bromo-6-(7-methyloctylamino)benzoic acid
CID 107818190
2-bromo-6-[3-(2-methoxyethoxy)propylamino]benzoic acid
CID 114098773
2-bromo-6-(2-ethylsulfonylethylamino)benzoic acid
CID 114112444
2-bromo-3-methyl-N-(4-methylsulfanylbutyl)aniline
CID 103088274
2-bromo-6-[2-(methylsulfamoyl)ethylamino]benzoic acid
CID 106342787
4-bromo-2-(4-methylsulfanylbutylamino)benzoic acid
CID 114907526
2-bromo-6-(3-hydroxypentylamino)benzoic acid
CID 114888461
2-bromo-6-(2-methylprop-2-enylamino)benzoic acid
CID 114888497
2-bromo-6-(methylamino)benzoic acid
CID 114887837
2-bromo-6-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoic acid
CID 114888374

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(6-methylsulfanylhexylamino)benzoic acid?
The IUPAC name of 2-bromo-6-(6-methylsulfanylhexylamino)benzoic acid (CID 114126407) is 2-bromo-6-(6-methylsulfanylhexylamino)benzoic acid.
What is the SMILES notation for 2-bromo-6-(6-methylsulfanylhexylamino)benzoic acid?
The canonical SMILES for 2-bromo-6-(6-methylsulfanylhexylamino)benzoic acid is CSCCCCCCNc1cccc(Br)c1C(=O)O.
What is the InChIKey of 2-bromo-6-(6-methylsulfanylhexylamino)benzoic acid?
The InChIKey is CERAQLKEGKLOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2S/c1-19-10-5-3-2-4-9-16-12-8-6-7-11(15)13(12)14(17)18/h6-8,16H,2-5,9-10H2,1H3,(H,17,18).
What are the key properties of 2-bromo-6-(6-methylsulfanylhexylamino)benzoic acid?
2-bromo-6-(6-methylsulfanylhexylamino)benzoic acid has a molecular weight of 346.29 g/mol, XLogP of 4.48, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(6-methylsulfanylhexylamino)benzoic acid is sourced from PubChem (CID 114126407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).