3-(benzylsulfanylmethyl)-2-fluorobenzonitrile

C15H12FNS — CID 103886667

IUPAC3-(benzylsulfanylmethyl)-2-fluorobenzonitrile
SMILESN#Cc1cccc(CSCc2ccccc2)c1F
InChIInChI=1S/C15H12FNS/c16-15-13(9-17)7-4-8-14(15)11-18-10-12-5-2-1-3-6-12/h1-8H,10-11H2
InChIKeyNEQJDHNSDZYABE-UHFFFAOYSA-N
MW257.33 g/mol
LogP4.13
Rot. Bonds4

About 3-(benzylsulfanylmethyl)-2-fluorobenzonitrile

3-(benzylsulfanylmethyl)-2-fluorobenzonitrile (PubChem CID 103886667) has the molecular formula C15H12FNS and a molecular weight of 257.33 g/mol. Its IUPAC name is 3-(benzylsulfanylmethyl)-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-(benzylsulfanylmethyl)-2-fluorobenzonitrile
PubChem CID103886667
Molecular FormulaC15H12FNS
Molecular Weight257.33 g/mol
Exact Mass257.07
IUPAC Name3-(benzylsulfanylmethyl)-2-fluorobenzonitrile
SMILESN#Cc1cccc(CSCc2ccccc2)c1F
InChIInChI=1S/C15H12FNS/c16-15-13(9-17)7-4-8-14(15)11-18-10-12-5-2-1-3-6-12/h1-8H,10-11H2
InChIKeyNEQJDHNSDZYABE-UHFFFAOYSA-N
XLogP4.13
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2-(dimethylamino)ethylsulfanylmethyl]-2-fluorobenzonitrile
CID 103912333
2-fluoro-3-[(2-hydroxyphenyl)sulfanylmethyl]benzonitrile
CID 113350332
3-[[4-(aminomethyl)phenyl]sulfanylmethyl]-2-fluorobenzonitrile
CID 107119986
3-(cyclopentylsulfanylmethyl)-2-fluorobenzonitrile
CID 103912199
2-fluoro-3-(quinazolin-4-ylsulfanylmethyl)benzonitrile
CID 103912204
2-[(3,5-dimethylphenyl)methylsulfanylmethyl]benzonitrile
CID 71628583
3-[(2,4-difluorophenyl)sulfanylmethyl]-2-fluorobenzonitrile
CID 103912232
2-fluoro-3-(oxetan-3-ylsulfanylmethyl)benzonitrile
CID 107118343
(3-cyano-2-fluorophenyl)methyl N'-aminocarbamimidothioate
CID 107120195
3-(1-aminopropan-2-ylsulfanylmethyl)-2-fluorobenzonitrile
CID 107118287
2-fluoro-3-[(4-propan-2-ylphenyl)sulfanylmethyl]benzonitrile
CID 107118316
2-fluoro-3-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]benzonitrile
CID 107114587

Frequently Asked Questions

What is the IUPAC name of 3-(benzylsulfanylmethyl)-2-fluorobenzonitrile?
The IUPAC name of 3-(benzylsulfanylmethyl)-2-fluorobenzonitrile (CID 103886667) is 3-(benzylsulfanylmethyl)-2-fluorobenzonitrile.
What is the SMILES notation for 3-(benzylsulfanylmethyl)-2-fluorobenzonitrile?
The canonical SMILES for 3-(benzylsulfanylmethyl)-2-fluorobenzonitrile is N#Cc1cccc(CSCc2ccccc2)c1F.
What is the InChIKey of 3-(benzylsulfanylmethyl)-2-fluorobenzonitrile?
The InChIKey is NEQJDHNSDZYABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNS/c16-15-13(9-17)7-4-8-14(15)11-18-10-12-5-2-1-3-6-12/h1-8H,10-11H2.
What are the key properties of 3-(benzylsulfanylmethyl)-2-fluorobenzonitrile?
3-(benzylsulfanylmethyl)-2-fluorobenzonitrile has a molecular weight of 257.33 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylsulfanylmethyl)-2-fluorobenzonitrile is sourced from PubChem (CID 103886667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).