2-ethylsulfanyl-5-fluorobenzonitrile

C9H8FNS — CID 63667696

IUPAC2-ethylsulfanyl-5-fluorobenzonitrile
SMILESCCSc1ccc(F)cc1C#N
InChIInChI=1S/C9H8FNS/c1-2-12-9-4-3-8(10)5-7(9)6-11/h3-5H,2H2,1H3
InChIKeyOOIAAIBVDBCDAZ-UHFFFAOYSA-N
MW181.23 g/mol
LogP2.81
Rot. Bonds2

About 2-ethylsulfanyl-5-fluorobenzonitrile

2-ethylsulfanyl-5-fluorobenzonitrile (PubChem CID 63667696) has the molecular formula C9H8FNS and a molecular weight of 181.23 g/mol. Its IUPAC name is 2-ethylsulfanyl-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-ethylsulfanyl-5-fluorobenzonitrile
PubChem CID63667696
Molecular FormulaC9H8FNS
Molecular Weight181.23 g/mol
Exact Mass181.04
IUPAC Name2-ethylsulfanyl-5-fluorobenzonitrile
SMILESCCSc1ccc(F)cc1C#N
InChIInChI=1S/C9H8FNS/c1-2-12-9-4-3-8(10)5-7(9)6-11/h3-5H,2H2,1H3
InChIKeyOOIAAIBVDBCDAZ-UHFFFAOYSA-N
XLogP2.81
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-ethylsulfanyl-5-nitrobenzonitrile
CID 57448181
2-(2-cyano-4-fluorophenyl)sulfanylbutanoic acid
CID 105355072
2-ethylsulfanyl-5-[(2-methylpropylamino)methyl]benzonitrile
CID 114063907
2-(2,5-dimethylphenyl)sulfanyl-5-fluorobenzonitrile
CID 55232916
4,5-bis(ethylsulfanyl)benzene-1,2-dicarbonitrile;N-methylmethanamine
CID 71150236
4-fluoro-2-methylsulfanylbenzonitrile
CID 16753944
5-fluoro-2-(3-methylphenyl)sulfanylbenzonitrile
CID 63669230
2-(3-chlorophenyl)sulfanyl-5-fluorobenzonitrile
CID 55233121
(1S)-1-(2-ethylsulfanyl-5-fluorophenyl)ethanol
CID 63813957
2-(4-ethylsulfanylbutan-2-ylamino)-5-fluorobenzonitrile
CID 115744749
5-fluoro-2-(2-methylpentylamino)benzonitrile
CID 82014031
2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-5-fluorobenzonitrile
CID 102924863

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-5-fluorobenzonitrile?
The IUPAC name of 2-ethylsulfanyl-5-fluorobenzonitrile (CID 63667696) is 2-ethylsulfanyl-5-fluorobenzonitrile.
What is the SMILES notation for 2-ethylsulfanyl-5-fluorobenzonitrile?
The canonical SMILES for 2-ethylsulfanyl-5-fluorobenzonitrile is CCSc1ccc(F)cc1C#N.
What is the InChIKey of 2-ethylsulfanyl-5-fluorobenzonitrile?
The InChIKey is OOIAAIBVDBCDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNS/c1-2-12-9-4-3-8(10)5-7(9)6-11/h3-5H,2H2,1H3.
What are the key properties of 2-ethylsulfanyl-5-fluorobenzonitrile?
2-ethylsulfanyl-5-fluorobenzonitrile has a molecular weight of 181.23 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-5-fluorobenzonitrile is sourced from PubChem (CID 63667696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).