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

C9H8BrNO4S — CID 114380683

IUPAC2-[(4-bromo-2-nitrophenyl)methylsulfanyl]acetic acid
SMILESO=C(O)CSCc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C9H8BrNO4S/c10-7-2-1-6(4-16-5-9(12)13)8(3-7)11(14)15/h1-3H,4-5H2,(H,12,13)
InChIKeyHKGFBBXUQJVWGG-UHFFFAOYSA-N
MW306.14 g/mol
LogP2.68
Rot. Bonds5

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

2-[(4-bromo-2-nitrophenyl)methylsulfanyl]acetic acid (PubChem CID 114380683) has the molecular formula C9H8BrNO4S and a molecular weight of 306.14 g/mol. Its IUPAC name is 2-[(4-bromo-2-nitrophenyl)methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(4-bromo-2-nitrophenyl)methylsulfanyl]acetic acid
PubChem CID114380683
Molecular FormulaC9H8BrNO4S
Molecular Weight306.14 g/mol
Exact Mass304.94
IUPAC Name2-[(4-bromo-2-nitrophenyl)methylsulfanyl]acetic acid
SMILESO=C(O)CSCc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C9H8BrNO4S/c10-7-2-1-6(4-16-5-9(12)13)8(3-7)11(14)15/h1-3H,4-5H2,(H,12,13)
InChIKeyHKGFBBXUQJVWGG-UHFFFAOYSA-N
XLogP2.68
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.14
LogP ≤ 52.68
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

4-bromo-1-[(4-bromo-2-nitrophenyl)methylsulfanylmethyl]-2-nitrobenzene
CID 87537802
1-[(4-bromo-2-nitrophenyl)methylsulfanyl]propan-2-amine
CID 114381702
2-[(4-bromo-2-nitrophenyl)methylsulfanyl]propanoic acid
CID 114380687
2-[4-[(4-bromo-2-nitrophenyl)methyl]piperazin-1-yl]acetic acid
CID 114382038
methyl 2-amino-4-[(4-bromo-2-nitrophenyl)methylsulfanyl]butanoate
CID 114381671
3-[(4-bromo-2-nitrophenyl)methylsulfanyl]benzoic acid
CID 114380692
2-(4-bromo-2-nitrophenyl)-1-phenylethanone
CID 63198831
2-(5-bromo-2-fluoro-3-nitrophenyl)acetic acid
CID 131613589
2-(4-bromo-2-nitrophenyl)acetohydrazide
CID 57010527
1-[(4-bromo-2-nitrophenyl)methyl]cyclopentane-1-carboxylic acid
CID 114382153
(4-bromo-2-nitrophenyl)methylhydrazine
CID 114380923
2-(5-bromo-2-methyl-3-nitrophenyl)acetic acid
CID 53482079

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-nitrophenyl)methylsulfanyl]acetic acid?
The IUPAC name of 2-[(4-bromo-2-nitrophenyl)methylsulfanyl]acetic acid (CID 114380683) is 2-[(4-bromo-2-nitrophenyl)methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[(4-bromo-2-nitrophenyl)methylsulfanyl]acetic acid?
The canonical SMILES for 2-[(4-bromo-2-nitrophenyl)methylsulfanyl]acetic acid is O=C(O)CSCc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(4-bromo-2-nitrophenyl)methylsulfanyl]acetic acid?
The InChIKey is HKGFBBXUQJVWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO4S/c10-7-2-1-6(4-16-5-9(12)13)8(3-7)11(14)15/h1-3H,4-5H2,(H,12,13).
What are the key properties of 2-[(4-bromo-2-nitrophenyl)methylsulfanyl]acetic acid?
2-[(4-bromo-2-nitrophenyl)methylsulfanyl]acetic acid has a molecular weight of 306.14 g/mol, XLogP of 2.68, 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]acetic acid is sourced from PubChem (CID 114380683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).