4-fluoro-1-isothiocyanato-2-methylbenzene

C8H6FNS — CID 2737399

IUPAC4-fluoro-1-isothiocyanato-2-methylbenzene
SMILESCc1cc(F)ccc1N=C=S
InChIInChI=1S/C8H6FNS/c1-6-4-7(9)2-3-8(6)10-5-11/h2-4H,1H3
InChIKeyWFIPMZZOAIIOOG-UHFFFAOYSA-N
MW167.21 g/mol
LogP2.87
Rot. Bonds1

About 4-fluoro-1-isothiocyanato-2-methylbenzene

4-fluoro-1-isothiocyanato-2-methylbenzene (PubChem CID 2737399) has the molecular formula C8H6FNS and a molecular weight of 167.21 g/mol. Its IUPAC name is 4-fluoro-1-isothiocyanato-2-methylbenzene.

Molecular Properties

Compound Name4-fluoro-1-isothiocyanato-2-methylbenzene
PubChem CID2737399
Molecular FormulaC8H6FNS
Molecular Weight167.21 g/mol
Exact Mass167.02
IUPAC Name4-fluoro-1-isothiocyanato-2-methylbenzene
SMILESCc1cc(F)ccc1N=C=S
InChIInChI=1S/C8H6FNS/c1-6-4-7(9)2-3-8(6)10-5-11/h2-4H,1H3
InChIKeyWFIPMZZOAIIOOG-UHFFFAOYSA-N
XLogP2.87
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-fluoro-1-isothiocyanato-2-methylbenzene with MolForge

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

Launch Full Analysis

Related Compounds

p-Tolyl isothiocyanate
CID 12149
4-Fluorophenyl isothiocyanate
CID 15241
2-Tolyl isocyanate
CID 69194
2-Fluorophenyl isothiocyanate
CID 97520
2-(Trifluoromethyl)phenyl isocyanate
CID 16794
3-Fluorophenyl isothiocyanate
CID 9834
3-Fluoro-2-methylaniline
CID 285553
1-Isothiocyanato-3-(trifluoromethyl)benzene
CID 137232
2-Ethylphenyl isothiocyanate
CID 2796213
Benzenamine, N,N'-methanetetraylbis(2-methyl-
CID 102025
2,4-Tolylene diisothiocyanate
CID 21008
2-Methylphenyl isothiocyanate
CID 69195

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-isothiocyanato-2-methylbenzene?
The IUPAC name of 4-fluoro-1-isothiocyanato-2-methylbenzene (CID 2737399) is 4-fluoro-1-isothiocyanato-2-methylbenzene.
What is the SMILES notation for 4-fluoro-1-isothiocyanato-2-methylbenzene?
The canonical SMILES for 4-fluoro-1-isothiocyanato-2-methylbenzene is Cc1cc(F)ccc1N=C=S.
What is the InChIKey of 4-fluoro-1-isothiocyanato-2-methylbenzene?
The InChIKey is WFIPMZZOAIIOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6FNS/c1-6-4-7(9)2-3-8(6)10-5-11/h2-4H,1H3.
What are the key properties of 4-fluoro-1-isothiocyanato-2-methylbenzene?
4-fluoro-1-isothiocyanato-2-methylbenzene has a molecular weight of 167.21 g/mol, XLogP of 2.87, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-isothiocyanato-2-methylbenzene is sourced from PubChem (CID 2737399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).