5-[(2,5-dimethylphenyl)sulfanylmethyl]-2-fluorobenzonitrile

C16H14FNS — CID 107882341

IUPAC5-[(2,5-dimethylphenyl)sulfanylmethyl]-2-fluorobenzonitrile
SMILESCc1ccc(C)c(SCc2ccc(F)c(C#N)c2)c1
InChIInChI=1S/C16H14FNS/c1-11-3-4-12(2)16(7-11)19-10-13-5-6-15(17)14(8-13)9-18/h3-8H,10H2,1-2H3
InChIKeyRRUKCXYVVBFZGP-UHFFFAOYSA-N
MW271.36 g/mol
LogP4.61
Rot. Bonds3

About 5-[(2,5-dimethylphenyl)sulfanylmethyl]-2-fluorobenzonitrile

5-[(2,5-dimethylphenyl)sulfanylmethyl]-2-fluorobenzonitrile (PubChem CID 107882341) has the molecular formula C16H14FNS and a molecular weight of 271.36 g/mol. Its IUPAC name is 5-[(2,5-dimethylphenyl)sulfanylmethyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[(2,5-dimethylphenyl)sulfanylmethyl]-2-fluorobenzonitrile
PubChem CID107882341
Molecular FormulaC16H14FNS
Molecular Weight271.36 g/mol
Exact Mass271.08
IUPAC Name5-[(2,5-dimethylphenyl)sulfanylmethyl]-2-fluorobenzonitrile
SMILESCc1ccc(C)c(SCc2ccc(F)c(C#N)c2)c1
InChIInChI=1S/C16H14FNS/c1-11-3-4-12(2)16(7-11)19-10-13-5-6-15(17)14(8-13)9-18/h3-8H,10H2,1-2H3
InChIKeyRRUKCXYVVBFZGP-UHFFFAOYSA-N
XLogP4.61
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-5-[(2-fluorophenyl)sulfanylmethyl]benzonitrile
CID 103758746
3-[(2,5-dimethylphenyl)sulfanylmethyl]benzonitrile
CID 28548098
2-fluoro-5-[(2-hydroxyphenyl)sulfanylmethyl]benzonitrile
CID 103758898
5-[(2,5-dimethylphenoxy)methyl]-2-fluorobenzonitrile
CID 103758788
5-[(5-amino-2-chlorophenyl)sulfanylmethyl]-2-fluorobenzonitrile
CID 107881834
2-fluoro-5-(phenylsulfanylmethyl)benzonitrile
CID 103758773
2-fluoro-5-[[4-(1-hydroxyethyl)phenyl]sulfanylmethyl]benzonitrile
CID 107887977
5-(tert-butylsulfanylmethyl)-2-fluorobenzonitrile
CID 103758835
2-fluoro-5-[(2-fluoro-5-methylphenoxy)methyl]benzonitrile
CID 103758922
2-fluoro-5-[[[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]benzonitrile
CID 107880338
5-(4-aminobutan-2-ylsulfanylmethyl)-2-fluorobenzonitrile
CID 107881819
2-fluoro-5-(thiophen-2-ylsulfanylmethyl)benzonitrile
CID 103758883

Frequently Asked Questions

What is the IUPAC name of 5-[(2,5-dimethylphenyl)sulfanylmethyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[(2,5-dimethylphenyl)sulfanylmethyl]-2-fluorobenzonitrile (CID 107882341) is 5-[(2,5-dimethylphenyl)sulfanylmethyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[(2,5-dimethylphenyl)sulfanylmethyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[(2,5-dimethylphenyl)sulfanylmethyl]-2-fluorobenzonitrile is Cc1ccc(C)c(SCc2ccc(F)c(C#N)c2)c1.
What is the InChIKey of 5-[(2,5-dimethylphenyl)sulfanylmethyl]-2-fluorobenzonitrile?
The InChIKey is RRUKCXYVVBFZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNS/c1-11-3-4-12(2)16(7-11)19-10-13-5-6-15(17)14(8-13)9-18/h3-8H,10H2,1-2H3.
What are the key properties of 5-[(2,5-dimethylphenyl)sulfanylmethyl]-2-fluorobenzonitrile?
5-[(2,5-dimethylphenyl)sulfanylmethyl]-2-fluorobenzonitrile has a molecular weight of 271.36 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,5-dimethylphenyl)sulfanylmethyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107882341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).