2-(2-bromo-5-fluorophenyl)-2-sulfanylacetic acid

C8H6BrFO2S — CID 122206817

IUPAC2-(2-bromo-5-fluorophenyl)-2-sulfanylacetic acid
SMILESO=C(O)C(S)c1cc(F)ccc1Br
InChIInChI=1S/C8H6BrFO2S/c9-6-2-1-4(10)3-5(6)7(13)8(11)12/h1-3,7,13H,(H,11,12)
InChIKeyWWPZTKRYOKBECA-UHFFFAOYSA-N
MW265.10 g/mol
LogP2.64
Rot. Bonds2

About 2-(2-bromo-5-fluorophenyl)-2-sulfanylacetic acid

2-(2-bromo-5-fluorophenyl)-2-sulfanylacetic acid (PubChem CID 122206817) has the molecular formula C8H6BrFO2S and a molecular weight of 265.10 g/mol. Its IUPAC name is 2-(2-bromo-5-fluorophenyl)-2-sulfanylacetic acid.

Molecular Properties

Compound Name2-(2-bromo-5-fluorophenyl)-2-sulfanylacetic acid
PubChem CID122206817
Molecular FormulaC8H6BrFO2S
Molecular Weight265.10 g/mol
Exact Mass263.93
IUPAC Name2-(2-bromo-5-fluorophenyl)-2-sulfanylacetic acid
SMILESO=C(O)C(S)c1cc(F)ccc1Br
InChIInChI=1S/C8H6BrFO2S/c9-6-2-1-4(10)3-5(6)7(13)8(11)12/h1-3,7,13H,(H,11,12)
InChIKeyWWPZTKRYOKBECA-UHFFFAOYSA-N
XLogP2.64
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.10
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-amino-5-fluorophenyl)-2-sulfanylacetic acid
CID 88650298
3-(2-bromo-5-fluorophenyl)-2,3-dihydroxypropanoic acid
CID 170825035
4-(2-bromo-5-fluorophenyl)-3,4-dihydroxybutanoic acid
CID 171878755
methyl 2-(2-bromo-5-fluorophenyl)-2-hydroxyacetate
CID 103946884
3-(2-bromo-5-fluorophenyl)-3-piperidin-1-ylpropanoic acid
CID 114078048
(2S)-2-(2,5-difluorophenyl)propanoic acid
CID 93182242
2-amino-1-(2-bromo-5-fluorophenyl)ethanol
CID 83714678
1-(2-bromo-5-fluorophenyl)ethanamine
CID 83350018
3-(2-bromo-5-fluorophenyl)-2-fluoropropanoic acid
CID 130820076
(1S)-1-(2-bromo-5-fluorophenyl)propan-1-ol
CID 103920536
2-amino-2-(2-bromo-5-fluorophenyl)ethanol
CID 77130177
ethyl 2-[(2-bromo-5-fluorophenyl)-hydroxymethyl]butanoate
CID 114078036

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5-fluorophenyl)-2-sulfanylacetic acid?
The IUPAC name of 2-(2-bromo-5-fluorophenyl)-2-sulfanylacetic acid (CID 122206817) is 2-(2-bromo-5-fluorophenyl)-2-sulfanylacetic acid.
What is the SMILES notation for 2-(2-bromo-5-fluorophenyl)-2-sulfanylacetic acid?
The canonical SMILES for 2-(2-bromo-5-fluorophenyl)-2-sulfanylacetic acid is O=C(O)C(S)c1cc(F)ccc1Br.
What is the InChIKey of 2-(2-bromo-5-fluorophenyl)-2-sulfanylacetic acid?
The InChIKey is WWPZTKRYOKBECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrFO2S/c9-6-2-1-4(10)3-5(6)7(13)8(11)12/h1-3,7,13H,(H,11,12).
What are the key properties of 2-(2-bromo-5-fluorophenyl)-2-sulfanylacetic acid?
2-(2-bromo-5-fluorophenyl)-2-sulfanylacetic acid has a molecular weight of 265.10 g/mol, XLogP of 2.64, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-5-fluorophenyl)-2-sulfanylacetic acid is sourced from PubChem (CID 122206817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).