3,5-difluoro-4-sulfanylphenol

C6H4F2OS — CID 45090767

IUPAC3,5-difluoro-4-sulfanylphenol
SMILESOc1cc(F)c(S)c(F)c1
InChIInChI=1S/C6H4F2OS/c7-4-1-3(9)2-5(8)6(4)10/h1-2,9-10H
InChIKeyWKZAMZIZDGTWPI-UHFFFAOYSA-N
MW162.16 g/mol
LogP1.96
Rot. Bonds

About 3,5-difluoro-4-sulfanylphenol

3,5-difluoro-4-sulfanylphenol (PubChem CID 45090767) has the molecular formula C6H4F2OS and a molecular weight of 162.16 g/mol. Its IUPAC name is 3,5-difluoro-4-sulfanylphenol.

Molecular Properties

Compound Name3,5-difluoro-4-sulfanylphenol
PubChem CID45090767
Molecular FormulaC6H4F2OS
Molecular Weight162.16 g/mol
Exact Mass162.00
IUPAC Name3,5-difluoro-4-sulfanylphenol
SMILESOc1cc(F)c(S)c(F)c1
InChIInChI=1S/C6H4F2OS/c7-4-1-3(9)2-5(8)6(4)10/h1-2,9-10H
InChIKeyWKZAMZIZDGTWPI-UHFFFAOYSA-N
XLogP1.96
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.16
LogP ≤ 51.96
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 3,5-difluoro-4-sulfanylphenol?
The IUPAC name of 3,5-difluoro-4-sulfanylphenol (CID 45090767) is 3,5-difluoro-4-sulfanylphenol.
What is the SMILES notation for 3,5-difluoro-4-sulfanylphenol?
The canonical SMILES for 3,5-difluoro-4-sulfanylphenol is Oc1cc(F)c(S)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-sulfanylphenol?
The InChIKey is WKZAMZIZDGTWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F2OS/c7-4-1-3(9)2-5(8)6(4)10/h1-2,9-10H.
What are the key properties of 3,5-difluoro-4-sulfanylphenol?
3,5-difluoro-4-sulfanylphenol has a molecular weight of 162.16 g/mol, XLogP of 1.96, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-sulfanylphenol is sourced from PubChem (CID 45090767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).