2-(2,5-dimethylphenyl)sulfanyl-5-fluorobenzonitrile

C15H12FNS — CID 55232916

IUPAC2-(2,5-dimethylphenyl)sulfanyl-5-fluorobenzonitrile
SMILESCc1ccc(C)c(Sc2ccc(F)cc2C#N)c1
InChIInChI=1S/C15H12FNS/c1-10-3-4-11(2)15(7-10)18-14-6-5-13(16)8-12(14)9-17/h3-8H,1-2H3
InChIKeyQIPREQBOTCOKRZ-UHFFFAOYSA-N
MW257.33 g/mol
LogP4.47
Rot. Bonds2

About 2-(2,5-dimethylphenyl)sulfanyl-5-fluorobenzonitrile

2-(2,5-dimethylphenyl)sulfanyl-5-fluorobenzonitrile (PubChem CID 55232916) has the molecular formula C15H12FNS and a molecular weight of 257.33 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)sulfanyl-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-(2,5-dimethylphenyl)sulfanyl-5-fluorobenzonitrile
PubChem CID55232916
Molecular FormulaC15H12FNS
Molecular Weight257.33 g/mol
Exact Mass257.07
IUPAC Name2-(2,5-dimethylphenyl)sulfanyl-5-fluorobenzonitrile
SMILESCc1ccc(C)c(Sc2ccc(F)cc2C#N)c1
InChIInChI=1S/C15H12FNS/c1-10-3-4-11(2)15(7-10)18-14-6-5-13(16)8-12(14)9-17/h3-8H,1-2H3
InChIKeyQIPREQBOTCOKRZ-UHFFFAOYSA-N
XLogP4.47
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)sulfanyl-5-fluorobenzonitrile?
The IUPAC name of 2-(2,5-dimethylphenyl)sulfanyl-5-fluorobenzonitrile (CID 55232916) is 2-(2,5-dimethylphenyl)sulfanyl-5-fluorobenzonitrile.
What is the SMILES notation for 2-(2,5-dimethylphenyl)sulfanyl-5-fluorobenzonitrile?
The canonical SMILES for 2-(2,5-dimethylphenyl)sulfanyl-5-fluorobenzonitrile is Cc1ccc(C)c(Sc2ccc(F)cc2C#N)c1.
What is the InChIKey of 2-(2,5-dimethylphenyl)sulfanyl-5-fluorobenzonitrile?
The InChIKey is QIPREQBOTCOKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNS/c1-10-3-4-11(2)15(7-10)18-14-6-5-13(16)8-12(14)9-17/h3-8H,1-2H3.
What are the key properties of 2-(2,5-dimethylphenyl)sulfanyl-5-fluorobenzonitrile?
2-(2,5-dimethylphenyl)sulfanyl-5-fluorobenzonitrile has a molecular weight of 257.33 g/mol, XLogP of 4.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenyl)sulfanyl-5-fluorobenzonitrile is sourced from PubChem (CID 55232916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).