2-(4-bromo-2-nitrophenyl)sulfanyl-3-methylbutanoic acid

C11H12BrNO4S — CID 105355249

IUPAC2-(4-bromo-2-nitrophenyl)sulfanyl-3-methylbutanoic acid
SMILESCC(C)C(Sc1ccc(Br)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H12BrNO4S/c1-6(2)10(11(14)15)18-9-4-3-7(12)5-8(9)13(16)17/h3-6,10H,1-2H3,(H,14,15)
InChIKeyZLCFQSZBDXAHEW-UHFFFAOYSA-N
MW334.19 g/mol
LogP3.56
Rot. Bonds5

About 2-(4-bromo-2-nitrophenyl)sulfanyl-3-methylbutanoic acid

2-(4-bromo-2-nitrophenyl)sulfanyl-3-methylbutanoic acid (PubChem CID 105355249) has the molecular formula C11H12BrNO4S and a molecular weight of 334.19 g/mol. Its IUPAC name is 2-(4-bromo-2-nitrophenyl)sulfanyl-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(4-bromo-2-nitrophenyl)sulfanyl-3-methylbutanoic acid
PubChem CID105355249
Molecular FormulaC11H12BrNO4S
Molecular Weight334.19 g/mol
Exact Mass332.97
IUPAC Name2-(4-bromo-2-nitrophenyl)sulfanyl-3-methylbutanoic acid
SMILESCC(C)C(Sc1ccc(Br)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H12BrNO4S/c1-6(2)10(11(14)15)18-9-4-3-7(12)5-8(9)13(16)17/h3-6,10H,1-2H3,(H,14,15)
InChIKeyZLCFQSZBDXAHEW-UHFFFAOYSA-N
XLogP3.56
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.19
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4,5-dimethyl-2-nitrophenyl)sulfanyl-3-methylbutanoic acid
CID 114281362
2-(4-methoxy-2-nitrophenyl)sulfanyl-3-methylbutanoic acid
CID 105355225
4-bromo-1-(3-methylbutan-2-ylsulfanyl)-2-nitrobenzene
CID 107754014
2-(4,5-dichloro-2-nitrophenyl)sulfanyl-3-methylbutanoic acid
CID 105355111
2-(4-bromo-2-cyanophenyl)sulfanyl-3-methylbutanoic acid
CID 105355293
3-methyl-2-(2-methyl-3-nitrophenyl)sulfanylbutanoic acid
CID 105355119
(2S)-2-(4-bromo-2-nitroanilino)-3-methylbutanoic acid
CID 93310217
2-[(4-bromo-2-nitrophenyl)methylsulfanyl]propanoic acid
CID 114380687
3-methyl-2-(8-nitroquinolin-5-yl)sulfanylbutanoic acid
CID 105355253
(2R)-2-(4-bromo-2-nitrophenyl)-2-hydroxyacetic acid
CID 131418621
3-methyl-2-[4-nitro-3-(trifluoromethyl)phenyl]sulfanylbutanoic acid
CID 105355281
2-(5-bromo-2-nitroanilino)-3-methylbutanoic acid
CID 65341434

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-nitrophenyl)sulfanyl-3-methylbutanoic acid?
The IUPAC name of 2-(4-bromo-2-nitrophenyl)sulfanyl-3-methylbutanoic acid (CID 105355249) is 2-(4-bromo-2-nitrophenyl)sulfanyl-3-methylbutanoic acid.
What is the SMILES notation for 2-(4-bromo-2-nitrophenyl)sulfanyl-3-methylbutanoic acid?
The canonical SMILES for 2-(4-bromo-2-nitrophenyl)sulfanyl-3-methylbutanoic acid is CC(C)C(Sc1ccc(Br)cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-(4-bromo-2-nitrophenyl)sulfanyl-3-methylbutanoic acid?
The InChIKey is ZLCFQSZBDXAHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO4S/c1-6(2)10(11(14)15)18-9-4-3-7(12)5-8(9)13(16)17/h3-6,10H,1-2H3,(H,14,15).
What are the key properties of 2-(4-bromo-2-nitrophenyl)sulfanyl-3-methylbutanoic acid?
2-(4-bromo-2-nitrophenyl)sulfanyl-3-methylbutanoic acid has a molecular weight of 334.19 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-nitrophenyl)sulfanyl-3-methylbutanoic acid is sourced from PubChem (CID 105355249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).