3-Fluorophenyl isothiocyanate

C7H4FNS — CID 9834

IUPAC1-fluoro-3-isothiocyanatobenzene
SMILESC1=CC(=CC(=C1)F)N=C=S
InChIInChI=1S/C7H4FNS/c8-6-2-1-3-7(4-6)9-5-10/h1-4H
InChIKeyHDBACITVPQEAGG-UHFFFAOYSA-N
MW153.18 g/mol
LogP3.50
Rot. Bonds1

About 3-Fluorophenyl isothiocyanate

3-Fluorophenyl isothiocyanate (PubChem CID 9834) has the molecular formula C7H4FNS and a molecular weight of 153.18 g/mol. Its IUPAC name is 1-fluoro-3-isothiocyanatobenzene.

Molecular Properties

Compound Name3-Fluorophenyl isothiocyanate
PubChem CID9834
Molecular FormulaC7H4FNS
Molecular Weight153.18 g/mol
Exact Mass153.00
IUPAC Name1-fluoro-3-isothiocyanatobenzene
SMILESC1=CC(=CC(=C1)F)N=C=S
InChIInChI=1S/C7H4FNS/c8-6-2-1-3-7(4-6)9-5-10/h1-4H
InChIKeyHDBACITVPQEAGG-UHFFFAOYSA-N
XLogP3.50
TPSA44.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity154

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-Fluorophenyl isothiocyanate 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 3-Fluorophenyl isothiocyanate?
The IUPAC name of 3-Fluorophenyl isothiocyanate (CID 9834) is 1-fluoro-3-isothiocyanatobenzene.
What is the SMILES notation for 3-Fluorophenyl isothiocyanate?
The canonical SMILES for 3-Fluorophenyl isothiocyanate is C1=CC(=CC(=C1)F)N=C=S.
What is the InChIKey of 3-Fluorophenyl isothiocyanate?
The InChIKey is HDBACITVPQEAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4FNS/c8-6-2-1-3-7(4-6)9-5-10/h1-4H.
What are the key properties of 3-Fluorophenyl isothiocyanate?
3-Fluorophenyl isothiocyanate has a molecular weight of 153.18 g/mol, XLogP of 3.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-Fluorophenyl isothiocyanate is sourced from PubChem (CID 9834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).