3-fluoro-6-methyl-2-sulfanylbenzonitrile

C8H6FNS — CID 148733726

IUPAC3-fluoro-6-methyl-2-sulfanylbenzonitrile
SMILESCc1ccc(F)c(S)c1C#N
InChIInChI=1S/C8H6FNS/c1-5-2-3-7(9)8(11)6(5)4-10/h2-3,11H,1H3
InChIKeyOBMHPZOKSORSAN-UHFFFAOYSA-N
MW167.21 g/mol
LogP2.29
Rot. Bonds

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

3-fluoro-6-methyl-2-sulfanylbenzonitrile (PubChem CID 148733726) has the molecular formula C8H6FNS and a molecular weight of 167.21 g/mol. Its IUPAC name is 3-fluoro-6-methyl-2-sulfanylbenzonitrile.

Molecular Properties

Compound Name3-fluoro-6-methyl-2-sulfanylbenzonitrile
PubChem CID148733726
Molecular FormulaC8H6FNS
Molecular Weight167.21 g/mol
Exact Mass167.02
IUPAC Name3-fluoro-6-methyl-2-sulfanylbenzonitrile
SMILESCc1ccc(F)c(S)c1C#N
InChIInChI=1S/C8H6FNS/c1-5-2-3-7(9)8(11)6(5)4-10/h2-3,11H,1H3
InChIKeyOBMHPZOKSORSAN-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'}

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Related Compounds

2-fluoro-6-methyl-3-sulfanylbenzonitrile
CID 171010516
3-bromo-6-methyl-2-sulfanylbenzonitrile
CID 171009713
6-fluoro-2-hydroxy-3-methylbenzonitrile
CID 88974968
2-chloro-6-fluoro-3-methylbenzenethiol
CID 118991446
3-fluoro-6-iodo-2-methylbenzonitrile
CID 154845403
6-fluoro-2-iodo-3-sulfanylbenzonitrile
CID 171022244
3-amino-2-fluoro-6-methylbenzonitrile
CID 83410294
methyl 3-cyano-4-methyl-2-sulfanylbenzoate
CID 130779310
2,3-dimethyl-6-sulfanylbenzonitrile
CID 171015885
ethane;2-fluoro-3-methoxy-6-methylbenzonitrile
CID 144958009
2-iodo-4-methyl-3-sulfanylbenzonitrile
CID 171025898
3,6-dihydroxybenzene-1,2-dicarbonitrile;3,6-dimethylbenzene-1,2-dicarbonitrile
CID 169425543

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-6-methyl-2-sulfanylbenzonitrile?
The IUPAC name of 3-fluoro-6-methyl-2-sulfanylbenzonitrile (CID 148733726) is 3-fluoro-6-methyl-2-sulfanylbenzonitrile.
What is the SMILES notation for 3-fluoro-6-methyl-2-sulfanylbenzonitrile?
The canonical SMILES for 3-fluoro-6-methyl-2-sulfanylbenzonitrile is Cc1ccc(F)c(S)c1C#N.
What is the InChIKey of 3-fluoro-6-methyl-2-sulfanylbenzonitrile?
The InChIKey is OBMHPZOKSORSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6FNS/c1-5-2-3-7(9)8(11)6(5)4-10/h2-3,11H,1H3.
What are the key properties of 3-fluoro-6-methyl-2-sulfanylbenzonitrile?
3-fluoro-6-methyl-2-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 3-fluoro-6-methyl-2-sulfanylbenzonitrile is sourced from PubChem (CID 148733726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).