2,3-difluoro-5-(3-sulfanylprop-1-enyl)phenol

C9H8F2OS — CID 169455083

IUPAC2,3-difluoro-5-(3-sulfanylprop-1-enyl)phenol
SMILESOc1cc(C=CCS)cc(F)c1F
InChIInChI=1S/C9H8F2OS/c10-7-4-6(2-1-3-13)5-8(12)9(7)11/h1-2,4-5,12-13H,3H2
InChIKeyCKLLVAOBJOOYBV-UHFFFAOYSA-N
MW202.22 g/mol
LogP2.61
Rot. Bonds2

About 2,3-difluoro-5-(3-sulfanylprop-1-enyl)phenol

2,3-difluoro-5-(3-sulfanylprop-1-enyl)phenol (PubChem CID 169455083) has the molecular formula C9H8F2OS and a molecular weight of 202.22 g/mol. Its IUPAC name is 2,3-difluoro-5-(3-sulfanylprop-1-enyl)phenol.

Molecular Properties

Compound Name2,3-difluoro-5-(3-sulfanylprop-1-enyl)phenol
PubChem CID169455083
Molecular FormulaC9H8F2OS
Molecular Weight202.22 g/mol
Exact Mass202.03
IUPAC Name2,3-difluoro-5-(3-sulfanylprop-1-enyl)phenol
SMILESOc1cc(C=CCS)cc(F)c1F
InChIInChI=1S/C9H8F2OS/c10-7-4-6(2-1-3-13)5-8(12)9(7)11/h1-2,4-5,12-13H,3H2
InChIKeyCKLLVAOBJOOYBV-UHFFFAOYSA-N
XLogP2.61
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.22
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,3-difluoro-5-(3-sulfanylprop-1-enyl)phenol 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 2,3-difluoro-5-(3-sulfanylprop-1-enyl)phenol?
The IUPAC name of 2,3-difluoro-5-(3-sulfanylprop-1-enyl)phenol (CID 169455083) is 2,3-difluoro-5-(3-sulfanylprop-1-enyl)phenol.
What is the SMILES notation for 2,3-difluoro-5-(3-sulfanylprop-1-enyl)phenol?
The canonical SMILES for 2,3-difluoro-5-(3-sulfanylprop-1-enyl)phenol is Oc1cc(C=CCS)cc(F)c1F.
What is the InChIKey of 2,3-difluoro-5-(3-sulfanylprop-1-enyl)phenol?
The InChIKey is CKLLVAOBJOOYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2OS/c10-7-4-6(2-1-3-13)5-8(12)9(7)11/h1-2,4-5,12-13H,3H2.
What are the key properties of 2,3-difluoro-5-(3-sulfanylprop-1-enyl)phenol?
2,3-difluoro-5-(3-sulfanylprop-1-enyl)phenol has a molecular weight of 202.22 g/mol, XLogP of 2.61, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-5-(3-sulfanylprop-1-enyl)phenol is sourced from PubChem (CID 169455083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).