1-fluoro-2-isothiocyanato-3,4,5,6-tetramethylbenzene

C11H12FNS — CID 118068085

IUPAC1-fluoro-2-isothiocyanato-3,4,5,6-tetramethylbenzene
SMILESCc1c(C)c(C)c(N=C=S)c(F)c1C
InChIInChI=1S/C11H12FNS/c1-6-7(2)9(4)11(13-5-14)10(12)8(6)3/h1-4H3
InChIKeyZQEZYMIKWPHDHC-UHFFFAOYSA-N
MW209.29 g/mol
LogP3.79
Rot. Bonds1

About 1-fluoro-2-isothiocyanato-3,4,5,6-tetramethylbenzene

1-fluoro-2-isothiocyanato-3,4,5,6-tetramethylbenzene (PubChem CID 118068085) has the molecular formula C11H12FNS and a molecular weight of 209.29 g/mol. Its IUPAC name is 1-fluoro-2-isothiocyanato-3,4,5,6-tetramethylbenzene.

Molecular Properties

Compound Name1-fluoro-2-isothiocyanato-3,4,5,6-tetramethylbenzene
PubChem CID118068085
Molecular FormulaC11H12FNS
Molecular Weight209.29 g/mol
Exact Mass209.07
IUPAC Name1-fluoro-2-isothiocyanato-3,4,5,6-tetramethylbenzene
SMILESCc1c(C)c(C)c(N=C=S)c(F)c1C
InChIInChI=1S/C11H12FNS/c1-6-7(2)9(4)11(13-5-14)10(12)8(6)3/h1-4H3
InChIKeyZQEZYMIKWPHDHC-UHFFFAOYSA-N
XLogP3.79
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 53.79
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 1-fluoro-2-isothiocyanato-3,4,5,6-tetramethylbenzene 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 1-fluoro-2-isothiocyanato-3,4,5,6-tetramethylbenzene?
The IUPAC name of 1-fluoro-2-isothiocyanato-3,4,5,6-tetramethylbenzene (CID 118068085) is 1-fluoro-2-isothiocyanato-3,4,5,6-tetramethylbenzene.
What is the SMILES notation for 1-fluoro-2-isothiocyanato-3,4,5,6-tetramethylbenzene?
The canonical SMILES for 1-fluoro-2-isothiocyanato-3,4,5,6-tetramethylbenzene is Cc1c(C)c(C)c(N=C=S)c(F)c1C.
What is the InChIKey of 1-fluoro-2-isothiocyanato-3,4,5,6-tetramethylbenzene?
The InChIKey is ZQEZYMIKWPHDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNS/c1-6-7(2)9(4)11(13-5-14)10(12)8(6)3/h1-4H3.
What are the key properties of 1-fluoro-2-isothiocyanato-3,4,5,6-tetramethylbenzene?
1-fluoro-2-isothiocyanato-3,4,5,6-tetramethylbenzene has a molecular weight of 209.29 g/mol, XLogP of 3.79, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-isothiocyanato-3,4,5,6-tetramethylbenzene is sourced from PubChem (CID 118068085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).