2-[(4-bromo-2-nitrophenyl)methylsulfanyl]propanoic acid

C10H10BrNO4S — CID 114380687

IUPAC2-[(4-bromo-2-nitrophenyl)methylsulfanyl]propanoic acid
SMILESCC(SCc1ccc(Br)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C10H10BrNO4S/c1-6(10(13)14)17-5-7-2-3-8(11)4-9(7)12(15)16/h2-4,6H,5H2,1H3,(H,13,14)
InChIKeyGRKARAGRKMDRLU-UHFFFAOYSA-N
MW320.16 g/mol
LogP3.06
Rot. Bonds5

About 2-[(4-bromo-2-nitrophenyl)methylsulfanyl]propanoic acid

2-[(4-bromo-2-nitrophenyl)methylsulfanyl]propanoic acid (PubChem CID 114380687) has the molecular formula C10H10BrNO4S and a molecular weight of 320.16 g/mol. Its IUPAC name is 2-[(4-bromo-2-nitrophenyl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[(4-bromo-2-nitrophenyl)methylsulfanyl]propanoic acid
PubChem CID114380687
Molecular FormulaC10H10BrNO4S
Molecular Weight320.16 g/mol
Exact Mass318.95
IUPAC Name2-[(4-bromo-2-nitrophenyl)methylsulfanyl]propanoic acid
SMILESCC(SCc1ccc(Br)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C10H10BrNO4S/c1-6(10(13)14)17-5-7-2-3-8(11)4-9(7)12(15)16/h2-4,6H,5H2,1H3,(H,13,14)
InChIKeyGRKARAGRKMDRLU-UHFFFAOYSA-N
XLogP3.06
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.16
LogP ≤ 53.06
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'}

Analyze 2-[(4-bromo-2-nitrophenyl)methylsulfanyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-bromo-2-nitrophenyl)methylsulfanyl]acetic acid
CID 114380683
4-bromo-1-[(4-bromo-2-nitrophenyl)methylsulfanylmethyl]-2-nitrobenzene
CID 87537802
2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]propanoic acid
CID 60666746
1-[(4-bromo-2-nitrophenyl)methylsulfanyl]propan-2-amine
CID 114381702
1-[3-[(4-bromo-2-nitrophenyl)methylsulfanyl]phenyl]ethanol
CID 114382675
3-[(4-bromo-2-nitrophenyl)methylsulfanyl]benzoic acid
CID 114380692
3-[(4-bromo-2-nitrophenyl)methyl]-4-methylpentan-2-one
CID 114381956
2-(4-bromo-2-nitrophenyl)sulfanyl-3-methylbutanoic acid
CID 105355249
methyl 2-amino-4-[(4-bromo-2-nitrophenyl)methylsulfanyl]butanoate
CID 114381671
4-bromo-1-(3-chloro-2-methylbutyl)-2-nitrobenzene
CID 114382432
2-(4-bromo-2-nitrophenyl)-1-phenylethanone
CID 63198831
(2S)-2-(4-bromo-2-nitroanilino)-3-methylbutanoic acid
CID 93310217

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-nitrophenyl)methylsulfanyl]propanoic acid?
The IUPAC name of 2-[(4-bromo-2-nitrophenyl)methylsulfanyl]propanoic acid (CID 114380687) is 2-[(4-bromo-2-nitrophenyl)methylsulfanyl]propanoic acid.
What is the SMILES notation for 2-[(4-bromo-2-nitrophenyl)methylsulfanyl]propanoic acid?
The canonical SMILES for 2-[(4-bromo-2-nitrophenyl)methylsulfanyl]propanoic acid is CC(SCc1ccc(Br)cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-[(4-bromo-2-nitrophenyl)methylsulfanyl]propanoic acid?
The InChIKey is GRKARAGRKMDRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO4S/c1-6(10(13)14)17-5-7-2-3-8(11)4-9(7)12(15)16/h2-4,6H,5H2,1H3,(H,13,14).
What are the key properties of 2-[(4-bromo-2-nitrophenyl)methylsulfanyl]propanoic acid?
2-[(4-bromo-2-nitrophenyl)methylsulfanyl]propanoic acid has a molecular weight of 320.16 g/mol, XLogP of 3.06, 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)methylsulfanyl]propanoic acid is sourced from PubChem (CID 114380687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).