2-(4-bromo-2-nitrophenyl)sulfanylacetic acid

C8H6BrNO4S — CID 24708777

IUPAC2-(4-bromo-2-nitrophenyl)sulfanylacetic acid
SMILESO=C(O)CSc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C8H6BrNO4S/c9-5-1-2-7(15-4-8(11)12)6(3-5)10(13)14/h1-3H,4H2,(H,11,12)
InChIKeyQUQIBOQIGPWOJT-UHFFFAOYSA-N
MW292.11 g/mol
LogP2.53
Rot. Bonds4

About 2-(4-bromo-2-nitrophenyl)sulfanylacetic acid

2-(4-bromo-2-nitrophenyl)sulfanylacetic acid (PubChem CID 24708777) has the molecular formula C8H6BrNO4S and a molecular weight of 292.11 g/mol. Its IUPAC name is 2-(4-bromo-2-nitrophenyl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(4-bromo-2-nitrophenyl)sulfanylacetic acid
PubChem CID24708777
Molecular FormulaC8H6BrNO4S
Molecular Weight292.11 g/mol
Exact Mass290.92
IUPAC Name2-(4-bromo-2-nitrophenyl)sulfanylacetic acid
SMILESO=C(O)CSc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C8H6BrNO4S/c9-5-1-2-7(15-4-8(11)12)6(3-5)10(13)14/h1-3H,4H2,(H,11,12)
InChIKeyQUQIBOQIGPWOJT-UHFFFAOYSA-N
XLogP2.53
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.11
LogP ≤ 52.53
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-nitrophenyl)sulfanylacetic acid?
The IUPAC name of 2-(4-bromo-2-nitrophenyl)sulfanylacetic acid (CID 24708777) is 2-(4-bromo-2-nitrophenyl)sulfanylacetic acid.
What is the SMILES notation for 2-(4-bromo-2-nitrophenyl)sulfanylacetic acid?
The canonical SMILES for 2-(4-bromo-2-nitrophenyl)sulfanylacetic acid is O=C(O)CSc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-bromo-2-nitrophenyl)sulfanylacetic acid?
The InChIKey is QUQIBOQIGPWOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrNO4S/c9-5-1-2-7(15-4-8(11)12)6(3-5)10(13)14/h1-3H,4H2,(H,11,12).
What are the key properties of 2-(4-bromo-2-nitrophenyl)sulfanylacetic acid?
2-(4-bromo-2-nitrophenyl)sulfanylacetic acid has a molecular weight of 292.11 g/mol, XLogP of 2.53, 4 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)sulfanylacetic acid is sourced from PubChem (CID 24708777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).