4,5-difluoro-2-hydroxy-3-sulfanylbenzonitrile

C7H3F2NOS — CID 134178321

IUPAC4,5-difluoro-2-hydroxy-3-sulfanylbenzonitrile
SMILESN#Cc1cc(F)c(F)c(S)c1O
InChIInChI=1S/C7H3F2NOS/c8-4-1-3(2-10)6(11)7(12)5(4)9/h1,11-12H
InChIKeyZUFRMQCXBWKTKT-UHFFFAOYSA-N
MW187.17 g/mol
LogP1.83
Rot. Bonds

About 4,5-difluoro-2-hydroxy-3-sulfanylbenzonitrile

4,5-difluoro-2-hydroxy-3-sulfanylbenzonitrile (PubChem CID 134178321) has the molecular formula C7H3F2NOS and a molecular weight of 187.17 g/mol. Its IUPAC name is 4,5-difluoro-2-hydroxy-3-sulfanylbenzonitrile.

Molecular Properties

Compound Name4,5-difluoro-2-hydroxy-3-sulfanylbenzonitrile
PubChem CID134178321
Molecular FormulaC7H3F2NOS
Molecular Weight187.17 g/mol
Exact Mass186.99
IUPAC Name4,5-difluoro-2-hydroxy-3-sulfanylbenzonitrile
SMILESN#Cc1cc(F)c(F)c(S)c1O
InChIInChI=1S/C7H3F2NOS/c8-4-1-3(2-10)6(11)7(12)5(4)9/h1,11-12H
InChIKeyZUFRMQCXBWKTKT-UHFFFAOYSA-N
XLogP1.83
TPSA44.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.17
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4,5-difluoro-2-hydroxy-3-sulfanylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-2-hydroxy-3-sulfanylbenzonitrile?
The IUPAC name of 4,5-difluoro-2-hydroxy-3-sulfanylbenzonitrile (CID 134178321) is 4,5-difluoro-2-hydroxy-3-sulfanylbenzonitrile.
What is the SMILES notation for 4,5-difluoro-2-hydroxy-3-sulfanylbenzonitrile?
The canonical SMILES for 4,5-difluoro-2-hydroxy-3-sulfanylbenzonitrile is N#Cc1cc(F)c(F)c(S)c1O.
What is the InChIKey of 4,5-difluoro-2-hydroxy-3-sulfanylbenzonitrile?
The InChIKey is ZUFRMQCXBWKTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3F2NOS/c8-4-1-3(2-10)6(11)7(12)5(4)9/h1,11-12H.
What are the key properties of 4,5-difluoro-2-hydroxy-3-sulfanylbenzonitrile?
4,5-difluoro-2-hydroxy-3-sulfanylbenzonitrile has a molecular weight of 187.17 g/mol, XLogP of 1.83, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-2-hydroxy-3-sulfanylbenzonitrile is sourced from PubChem (CID 134178321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).