4-[2-(5-ethylsulfanyl-2-fluoro-4-methylphenyl)ethyl]benzonitrile

C18H18FNS — CID 163482710

IUPAC4-[2-(5-ethylsulfanyl-2-fluoro-4-methylphenyl)ethyl]benzonitrile
SMILESCCSc1cc(CCc2ccc(C#N)cc2)c(F)cc1C
InChIInChI=1S/C18H18FNS/c1-3-21-18-11-16(17(19)10-13(18)2)9-8-14-4-6-15(12-20)7-5-14/h4-7,10-11H,3,8-9H2,1-2H3
InChIKeyCFYMUCPSTZHQSJ-UHFFFAOYSA-N
MW299.41 g/mol
LogP4.90
Rot. Bonds5

About 4-[2-(5-ethylsulfanyl-2-fluoro-4-methylphenyl)ethyl]benzonitrile

4-[2-(5-ethylsulfanyl-2-fluoro-4-methylphenyl)ethyl]benzonitrile (PubChem CID 163482710) has the molecular formula C18H18FNS and a molecular weight of 299.41 g/mol. Its IUPAC name is 4-[2-(5-ethylsulfanyl-2-fluoro-4-methylphenyl)ethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(5-ethylsulfanyl-2-fluoro-4-methylphenyl)ethyl]benzonitrile
PubChem CID163482710
Molecular FormulaC18H18FNS
Molecular Weight299.41 g/mol
Exact Mass299.11
IUPAC Name4-[2-(5-ethylsulfanyl-2-fluoro-4-methylphenyl)ethyl]benzonitrile
SMILESCCSc1cc(CCc2ccc(C#N)cc2)c(F)cc1C
InChIInChI=1S/C18H18FNS/c1-3-21-18-11-16(17(19)10-13(18)2)9-8-14-4-6-15(12-20)7-5-14/h4-7,10-11H,3,8-9H2,1-2H3
InChIKeyCFYMUCPSTZHQSJ-UHFFFAOYSA-N
XLogP4.90
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-ethylsulfanyl-2-fluoro-4-methylphenyl)ethyl]benzonitrile?
The IUPAC name of 4-[2-(5-ethylsulfanyl-2-fluoro-4-methylphenyl)ethyl]benzonitrile (CID 163482710) is 4-[2-(5-ethylsulfanyl-2-fluoro-4-methylphenyl)ethyl]benzonitrile.
What is the SMILES notation for 4-[2-(5-ethylsulfanyl-2-fluoro-4-methylphenyl)ethyl]benzonitrile?
The canonical SMILES for 4-[2-(5-ethylsulfanyl-2-fluoro-4-methylphenyl)ethyl]benzonitrile is CCSc1cc(CCc2ccc(C#N)cc2)c(F)cc1C.
What is the InChIKey of 4-[2-(5-ethylsulfanyl-2-fluoro-4-methylphenyl)ethyl]benzonitrile?
The InChIKey is CFYMUCPSTZHQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNS/c1-3-21-18-11-16(17(19)10-13(18)2)9-8-14-4-6-15(12-20)7-5-14/h4-7,10-11H,3,8-9H2,1-2H3.
What are the key properties of 4-[2-(5-ethylsulfanyl-2-fluoro-4-methylphenyl)ethyl]benzonitrile?
4-[2-(5-ethylsulfanyl-2-fluoro-4-methylphenyl)ethyl]benzonitrile has a molecular weight of 299.41 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-ethylsulfanyl-2-fluoro-4-methylphenyl)ethyl]benzonitrile is sourced from PubChem (CID 163482710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).