4-bromo-2-(4-methylsulfanylbutylamino)benzoic acid

C12H16BrNO2S — CID 114907526

IUPAC4-bromo-2-(4-methylsulfanylbutylamino)benzoic acid
SMILESCSCCCCNc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C12H16BrNO2S/c1-17-7-3-2-6-14-11-8-9(13)4-5-10(11)12(15)16/h4-5,8,14H,2-3,6-7H2,1H3,(H,15,16)
InChIKeyXSAKRTUXPFXQNA-UHFFFAOYSA-N
MW318.24 g/mol
LogP3.70
Rot. Bonds7

About 4-bromo-2-(4-methylsulfanylbutylamino)benzoic acid

4-bromo-2-(4-methylsulfanylbutylamino)benzoic acid (PubChem CID 114907526) has the molecular formula C12H16BrNO2S and a molecular weight of 318.24 g/mol. Its IUPAC name is 4-bromo-2-(4-methylsulfanylbutylamino)benzoic acid.

Molecular Properties

Compound Name4-bromo-2-(4-methylsulfanylbutylamino)benzoic acid
PubChem CID114907526
Molecular FormulaC12H16BrNO2S
Molecular Weight318.24 g/mol
Exact Mass317.01
IUPAC Name4-bromo-2-(4-methylsulfanylbutylamino)benzoic acid
SMILESCSCCCCNc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C12H16BrNO2S/c1-17-7-3-2-6-14-11-8-9(13)4-5-10(11)12(15)16/h4-5,8,14H,2-3,6-7H2,1H3,(H,15,16)
InChIKeyXSAKRTUXPFXQNA-UHFFFAOYSA-N
XLogP3.70
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
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

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-(7-methyloctylamino)benzoic acid
CID 107818202
4-bromo-2-(3-methylsulfinylpropylamino)benzoic acid
CID 114907525
4-bromo-2-(4,4,4-trifluorobutylamino)benzoic acid
CID 114907470
5-bromo-2-methyl-N-(3-methylsulfanylpropyl)aniline
CID 43729408
2,5-dibromo-N-(3-methylsulfanylpropyl)aniline
CID 43736602
4-bromo-2-(2-methylsulfonylethylamino)benzoic acid
CID 114907175
4-bromo-2-[2-[ethyl(methyl)amino]ethylamino]benzoic acid
CID 114907266
4-amino-2-(4-methylsulfanylbutylamino)benzamide
CID 113487250
4-bromo-2-(2-cyclopropylethylamino)benzoic acid
CID 114907421
2-bromo-6-(6-methylsulfanylhexylamino)benzoic acid
CID 114126407
4-bromo-2-(methylamino)benzoic acid
CID 13384102
4-bromo-2-(3-methylbut-2-enylamino)benzoic acid
CID 56648168

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(4-methylsulfanylbutylamino)benzoic acid?
The IUPAC name of 4-bromo-2-(4-methylsulfanylbutylamino)benzoic acid (CID 114907526) is 4-bromo-2-(4-methylsulfanylbutylamino)benzoic acid.
What is the SMILES notation for 4-bromo-2-(4-methylsulfanylbutylamino)benzoic acid?
The canonical SMILES for 4-bromo-2-(4-methylsulfanylbutylamino)benzoic acid is CSCCCCNc1cc(Br)ccc1C(=O)O.
What is the InChIKey of 4-bromo-2-(4-methylsulfanylbutylamino)benzoic acid?
The InChIKey is XSAKRTUXPFXQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2S/c1-17-7-3-2-6-14-11-8-9(13)4-5-10(11)12(15)16/h4-5,8,14H,2-3,6-7H2,1H3,(H,15,16).
What are the key properties of 4-bromo-2-(4-methylsulfanylbutylamino)benzoic acid?
4-bromo-2-(4-methylsulfanylbutylamino)benzoic acid has a molecular weight of 318.24 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(4-methylsulfanylbutylamino)benzoic acid is sourced from PubChem (CID 114907526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).