2-fluoro-6-methyl-3-sulfanylbenzonitrile

C8H6FNS — CID 171010516

IUPAC2-fluoro-6-methyl-3-sulfanylbenzonitrile
SMILESCc1ccc(S)c(F)c1C#N
InChIInChI=1S/C8H6FNS/c1-5-2-3-7(11)8(9)6(5)4-10/h2-3,11H,1H3
InChIKeyYIJLHVHBGIWVIS-UHFFFAOYSA-N
MW167.21 g/mol
LogP2.29
Rot. Bonds

About 2-fluoro-6-methyl-3-sulfanylbenzonitrile

2-fluoro-6-methyl-3-sulfanylbenzonitrile (PubChem CID 171010516) has the molecular formula C8H6FNS and a molecular weight of 167.21 g/mol. Its IUPAC name is 2-fluoro-6-methyl-3-sulfanylbenzonitrile.

Molecular Properties

Compound Name2-fluoro-6-methyl-3-sulfanylbenzonitrile
PubChem CID171010516
Molecular FormulaC8H6FNS
Molecular Weight167.21 g/mol
Exact Mass167.02
IUPAC Name2-fluoro-6-methyl-3-sulfanylbenzonitrile
SMILESCc1ccc(S)c(F)c1C#N
InChIInChI=1S/C8H6FNS/c1-5-2-3-7(11)8(9)6(5)4-10/h2-3,11H,1H3
InChIKeyYIJLHVHBGIWVIS-UHFFFAOYSA-N
XLogP2.29
TPSA23.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-fluoro-6-methyl-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

Related Compounds

3-amino-2-fluoro-6-methylbenzonitrile
CID 83410294
3-fluoro-6-methyl-2-sulfanylbenzonitrile
CID 148733726
2-fluoro-6-methoxy-3-sulfanylbenzonitrile
CID 171022670
2,3-dimethyl-6-sulfanylbenzonitrile
CID 171015885
ethane;2-fluoro-3-methoxy-6-methylbenzonitrile
CID 144958009
ethyl 2-cyano-3-fluoro-4-sulfanylbenzoate
CID 134641661
6-fluoro-2-iodo-3-sulfanylbenzonitrile
CID 171022244
3-bromo-6-methyl-2-sulfanylbenzonitrile
CID 171009713
2-fluoro-6-sulfanyl-3-(trifluoromethyl)benzonitrile
CID 171015995
6-fluoro-2-hydroxy-3-methylbenzonitrile
CID 88974968
3,6-dihydroxybenzene-1,2-dicarbonitrile;3,6-dimethylbenzene-1,2-dicarbonitrile
CID 169425543
6-isocyano-2,7-dimethylphenazine-1-carbonitrile
CID 159762844

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-methyl-3-sulfanylbenzonitrile?
The IUPAC name of 2-fluoro-6-methyl-3-sulfanylbenzonitrile (CID 171010516) is 2-fluoro-6-methyl-3-sulfanylbenzonitrile.
What is the SMILES notation for 2-fluoro-6-methyl-3-sulfanylbenzonitrile?
The canonical SMILES for 2-fluoro-6-methyl-3-sulfanylbenzonitrile is Cc1ccc(S)c(F)c1C#N.
What is the InChIKey of 2-fluoro-6-methyl-3-sulfanylbenzonitrile?
The InChIKey is YIJLHVHBGIWVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6FNS/c1-5-2-3-7(11)8(9)6(5)4-10/h2-3,11H,1H3.
What are the key properties of 2-fluoro-6-methyl-3-sulfanylbenzonitrile?
2-fluoro-6-methyl-3-sulfanylbenzonitrile has a molecular weight of 167.21 g/mol, XLogP of 2.29, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-methyl-3-sulfanylbenzonitrile is sourced from PubChem (CID 171010516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).