5-bromo-2-(3-methylsulfanylbutylamino)benzoic acid

C12H16BrNO2S — CID 114896008

IUPAC5-bromo-2-(3-methylsulfanylbutylamino)benzoic acid
SMILESCSC(C)CCNc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C12H16BrNO2S/c1-8(17-2)5-6-14-11-4-3-9(13)7-10(11)12(15)16/h3-4,7-8,14H,5-6H2,1-2H3,(H,15,16)
InChIKeyXNTNNRZXLQAYBQ-UHFFFAOYSA-N
MW318.24 g/mol
LogP3.70
Rot. Bonds6

About 5-bromo-2-(3-methylsulfanylbutylamino)benzoic acid

5-bromo-2-(3-methylsulfanylbutylamino)benzoic acid (PubChem CID 114896008) has the molecular formula C12H16BrNO2S and a molecular weight of 318.24 g/mol. Its IUPAC name is 5-bromo-2-(3-methylsulfanylbutylamino)benzoic acid.

Molecular Properties

Compound Name5-bromo-2-(3-methylsulfanylbutylamino)benzoic acid
PubChem CID114896008
Molecular FormulaC12H16BrNO2S
Molecular Weight318.24 g/mol
Exact Mass317.01
IUPAC Name5-bromo-2-(3-methylsulfanylbutylamino)benzoic acid
SMILESCSC(C)CCNc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C12H16BrNO2S/c1-8(17-2)5-6-14-11-4-3-9(13)7-10(11)12(15)16/h3-4,7-8,14H,5-6H2,1-2H3,(H,15,16)
InChIKeyXNTNNRZXLQAYBQ-UHFFFAOYSA-N
XLogP3.70
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 114895973
5-bromo-2-(2-fluoroethylamino)benzoic acid
CID 130504978
5-bromo-2-(4-propan-2-yloxybutylamino)benzoic acid
CID 114136442
5-bromo-2-(ethylamino)benzoic acid
CID 12925315
5-bromo-2-(but-3-ynylamino)benzoic acid
CID 114895820
5-bromo-2-(4-methoxybutylamino)benzoic acid
CID 114895530
5-bromo-2-[2-(methylsulfamoyl)ethylamino]benzoic acid
CID 106342777
5-bromo-2-(but-2-ynylamino)benzoic acid
CID 114895978
5-methyl-2-(3-methylbutylamino)benzoic acid
CID 18802499
5-bromo-2-(3-methylbutan-2-ylamino)benzoic acid
CID 114895417
5-bromo-2-(4-methylpentan-2-ylamino)benzoic acid
CID 114895457
5-bromo-2-(5-hydroxypentan-2-ylamino)benzoic acid
CID 114895909

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-methylsulfanylbutylamino)benzoic acid?
The IUPAC name of 5-bromo-2-(3-methylsulfanylbutylamino)benzoic acid (CID 114896008) is 5-bromo-2-(3-methylsulfanylbutylamino)benzoic acid.
What is the SMILES notation for 5-bromo-2-(3-methylsulfanylbutylamino)benzoic acid?
The canonical SMILES for 5-bromo-2-(3-methylsulfanylbutylamino)benzoic acid is CSC(C)CCNc1ccc(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-2-(3-methylsulfanylbutylamino)benzoic acid?
The InChIKey is XNTNNRZXLQAYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2S/c1-8(17-2)5-6-14-11-4-3-9(13)7-10(11)12(15)16/h3-4,7-8,14H,5-6H2,1-2H3,(H,15,16).
What are the key properties of 5-bromo-2-(3-methylsulfanylbutylamino)benzoic acid?
5-bromo-2-(3-methylsulfanylbutylamino)benzoic acid has a molecular weight of 318.24 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-methylsulfanylbutylamino)benzoic acid is sourced from PubChem (CID 114896008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).