3-(4-amino-2-bromophenyl)sulfanylbutanoic acid

C10H12BrNO2S — CID 82840916

IUPAC3-(4-amino-2-bromophenyl)sulfanylbutanoic acid
SMILESCC(CC(=O)O)Sc1ccc(N)cc1Br
InChIInChI=1S/C10H12BrNO2S/c1-6(4-10(13)14)15-9-3-2-7(12)5-8(9)11/h2-3,5-6H,4,12H2,1H3,(H,13,14)
InChIKeyILEFCJIPRCMTRM-UHFFFAOYSA-N
MW290.18 g/mol
LogP2.99
Rot. Bonds4

About 3-(4-amino-2-bromophenyl)sulfanylbutanoic acid

3-(4-amino-2-bromophenyl)sulfanylbutanoic acid (PubChem CID 82840916) has the molecular formula C10H12BrNO2S and a molecular weight of 290.18 g/mol. Its IUPAC name is 3-(4-amino-2-bromophenyl)sulfanylbutanoic acid.

Molecular Properties

Compound Name3-(4-amino-2-bromophenyl)sulfanylbutanoic acid
PubChem CID82840916
Molecular FormulaC10H12BrNO2S
Molecular Weight290.18 g/mol
Exact Mass288.98
IUPAC Name3-(4-amino-2-bromophenyl)sulfanylbutanoic acid
SMILESCC(CC(=O)O)Sc1ccc(N)cc1Br
InChIInChI=1S/C10H12BrNO2S/c1-6(4-10(13)14)15-9-3-2-7(12)5-8(9)11/h2-3,5-6H,4,12H2,1H3,(H,13,14)
InChIKeyILEFCJIPRCMTRM-UHFFFAOYSA-N
XLogP2.99
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.18
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-bromo-4-cyanophenyl)sulfanylbutanoic acid
CID 82804886
3-(2-amino-4-methylphenyl)sulfanylbutanoic acid
CID 14264292
methyl 2-(4-amino-2-bromophenyl)sulfanylpropanoate
CID 82841524
3-(2-fluoro-4-sulfamoylphenyl)sulfanylbutanoic acid
CID 66115046
3-(2-bromo-5-methyl-4-nitrophenyl)sulfanylbutanoic acid
CID 114048053
4-(4-amino-2-chlorophenyl)sulfanylpentanoic acid
CID 62214157
2-(4-amino-2-bromophenyl)sulfanyl-N-(2-methyl-4-oxopentan-3-yl)acetamide
CID 82841898
2-(4-amino-2-bromophenyl)sulfanyl-N-(2-methylpropyl)acetamide
CID 82840597
3-(2,4-dimethoxyphenyl)sulfanylbutanoic acid
CID 117033490
3-(2-acetyl-4-chlorophenyl)sulfanylbutanoic acid
CID 70989078
3-(4-amino-3-chlorophenyl)sulfanylbutanoic acid
CID 79146704
methyl 5-[1-(4-amino-2-bromophenyl)sulfanylethyl]furan-2-carboxylate
CID 82841346

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2-bromophenyl)sulfanylbutanoic acid?
The IUPAC name of 3-(4-amino-2-bromophenyl)sulfanylbutanoic acid (CID 82840916) is 3-(4-amino-2-bromophenyl)sulfanylbutanoic acid.
What is the SMILES notation for 3-(4-amino-2-bromophenyl)sulfanylbutanoic acid?
The canonical SMILES for 3-(4-amino-2-bromophenyl)sulfanylbutanoic acid is CC(CC(=O)O)Sc1ccc(N)cc1Br.
What is the InChIKey of 3-(4-amino-2-bromophenyl)sulfanylbutanoic acid?
The InChIKey is ILEFCJIPRCMTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO2S/c1-6(4-10(13)14)15-9-3-2-7(12)5-8(9)11/h2-3,5-6H,4,12H2,1H3,(H,13,14).
What are the key properties of 3-(4-amino-2-bromophenyl)sulfanylbutanoic acid?
3-(4-amino-2-bromophenyl)sulfanylbutanoic acid has a molecular weight of 290.18 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2-bromophenyl)sulfanylbutanoic acid is sourced from PubChem (CID 82840916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).