2-bromo-3-fluoro-4-sulfanylphenol

C6H4BrFOS — CID 131137964

IUPAC2-bromo-3-fluoro-4-sulfanylphenol
SMILESOc1ccc(S)c(F)c1Br
InChIInChI=1S/C6H4BrFOS/c7-5-3(9)1-2-4(10)6(5)8/h1-2,9-10H
InChIKeyZZYIKFWSVDLDQS-UHFFFAOYSA-N
MW223.07 g/mol
LogP2.58
Rot. Bonds

About 2-bromo-3-fluoro-4-sulfanylphenol

2-bromo-3-fluoro-4-sulfanylphenol (PubChem CID 131137964) has the molecular formula C6H4BrFOS and a molecular weight of 223.07 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-sulfanylphenol.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-sulfanylphenol
PubChem CID131137964
Molecular FormulaC6H4BrFOS
Molecular Weight223.07 g/mol
Exact Mass221.92
IUPAC Name2-bromo-3-fluoro-4-sulfanylphenol
SMILESOc1ccc(S)c(F)c1Br
InChIInChI=1S/C6H4BrFOS/c7-5-3(9)1-2-4(10)6(5)8/h1-2,9-10H
InChIKeyZZYIKFWSVDLDQS-UHFFFAOYSA-N
XLogP2.58
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.07
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-sulfanylphenol?
The IUPAC name of 2-bromo-3-fluoro-4-sulfanylphenol (CID 131137964) is 2-bromo-3-fluoro-4-sulfanylphenol.
What is the SMILES notation for 2-bromo-3-fluoro-4-sulfanylphenol?
The canonical SMILES for 2-bromo-3-fluoro-4-sulfanylphenol is Oc1ccc(S)c(F)c1Br.
What is the InChIKey of 2-bromo-3-fluoro-4-sulfanylphenol?
The InChIKey is ZZYIKFWSVDLDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrFOS/c7-5-3(9)1-2-4(10)6(5)8/h1-2,9-10H.
What are the key properties of 2-bromo-3-fluoro-4-sulfanylphenol?
2-bromo-3-fluoro-4-sulfanylphenol has a molecular weight of 223.07 g/mol, XLogP of 2.58, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-sulfanylphenol is sourced from PubChem (CID 131137964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).