3-bromo-5-(1-methylsulfanylpropan-2-ylamino)benzoic acid

C11H14BrNO2S — CID 102823351

IUPAC3-bromo-5-(1-methylsulfanylpropan-2-ylamino)benzoic acid
SMILESCSCC(C)Nc1cc(Br)cc(C(=O)O)c1
InChIInChI=1S/C11H14BrNO2S/c1-7(6-16-2)13-10-4-8(11(14)15)3-9(12)5-10/h3-5,7,13H,6H2,1-2H3,(H,14,15)
InChIKeyIEIOSZKQPUHGNV-UHFFFAOYSA-N
MW304.21 g/mol
LogP3.31
Rot. Bonds5

About 3-bromo-5-(1-methylsulfanylpropan-2-ylamino)benzoic acid

3-bromo-5-(1-methylsulfanylpropan-2-ylamino)benzoic acid (PubChem CID 102823351) has the molecular formula C11H14BrNO2S and a molecular weight of 304.21 g/mol. Its IUPAC name is 3-bromo-5-(1-methylsulfanylpropan-2-ylamino)benzoic acid.

Molecular Properties

Compound Name3-bromo-5-(1-methylsulfanylpropan-2-ylamino)benzoic acid
PubChem CID102823351
Molecular FormulaC11H14BrNO2S
Molecular Weight304.21 g/mol
Exact Mass302.99
IUPAC Name3-bromo-5-(1-methylsulfanylpropan-2-ylamino)benzoic acid
SMILESCSCC(C)Nc1cc(Br)cc(C(=O)O)c1
InChIInChI=1S/C11H14BrNO2S/c1-7(6-16-2)13-10-4-8(11(14)15)3-9(12)5-10/h3-5,7,13H,6H2,1-2H3,(H,14,15)
InChIKeyIEIOSZKQPUHGNV-UHFFFAOYSA-N
XLogP3.31
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.21
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-5-[1-(diethylamino)propan-2-ylamino]benzoic acid
CID 102822580
3-bromo-5-(1-methylsulfinylpropan-2-ylamino)benzoic acid
CID 102823384
5-(butan-2-ylamino)benzene-1,3-dicarboxylic acid
CID 79694524
3-bromo-5-(hex-1-yn-3-ylamino)benzoic acid
CID 106232988
5-bromo-N-(1-methylsulfanylpropan-2-yl)pyridin-3-amine
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3-bromo-5-[2-(3-methylbutoxy)ethylamino]benzoic acid
CID 102822610
5-(propan-2-ylamino)benzene-1,3-dicarboxylic acid
CID 23390748
3-bromo-5-(3,3-dimethylbutylamino)benzoic acid
CID 102823430
3-bromo-5-hydrazinylbenzoic acid;hydrochloride
CID 90375905
3-bromo-5-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]benzoic acid
CID 102823310
3-bromo-5-[2-[butan-2-yl(methyl)amino]ethylamino]benzoic acid
CID 114134304
3-bromo-5-(pentylamino)benzoic acid
CID 102822403

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(1-methylsulfanylpropan-2-ylamino)benzoic acid?
The IUPAC name of 3-bromo-5-(1-methylsulfanylpropan-2-ylamino)benzoic acid (CID 102823351) is 3-bromo-5-(1-methylsulfanylpropan-2-ylamino)benzoic acid.
What is the SMILES notation for 3-bromo-5-(1-methylsulfanylpropan-2-ylamino)benzoic acid?
The canonical SMILES for 3-bromo-5-(1-methylsulfanylpropan-2-ylamino)benzoic acid is CSCC(C)Nc1cc(Br)cc(C(=O)O)c1.
What is the InChIKey of 3-bromo-5-(1-methylsulfanylpropan-2-ylamino)benzoic acid?
The InChIKey is IEIOSZKQPUHGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2S/c1-7(6-16-2)13-10-4-8(11(14)15)3-9(12)5-10/h3-5,7,13H,6H2,1-2H3,(H,14,15).
What are the key properties of 3-bromo-5-(1-methylsulfanylpropan-2-ylamino)benzoic acid?
3-bromo-5-(1-methylsulfanylpropan-2-ylamino)benzoic acid has a molecular weight of 304.21 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(1-methylsulfanylpropan-2-ylamino)benzoic acid is sourced from PubChem (CID 102823351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).