2-fluoro-3-[(4-propan-2-ylphenyl)sulfanylmethyl]benzonitrile

C17H16FNS — CID 107118316

IUPAC2-fluoro-3-[(4-propan-2-ylphenyl)sulfanylmethyl]benzonitrile
SMILESCC(C)c1ccc(SCc2cccc(C#N)c2F)cc1
InChIInChI=1S/C17H16FNS/c1-12(2)13-6-8-16(9-7-13)20-11-15-5-3-4-14(10-19)17(15)18/h3-9,12H,11H2,1-2H3
InChIKeyUHZBCJWLGFBBOU-UHFFFAOYSA-N
MW285.39 g/mol
LogP5.11
Rot. Bonds4

About 2-fluoro-3-[(4-propan-2-ylphenyl)sulfanylmethyl]benzonitrile

2-fluoro-3-[(4-propan-2-ylphenyl)sulfanylmethyl]benzonitrile (PubChem CID 107118316) has the molecular formula C17H16FNS and a molecular weight of 285.39 g/mol. Its IUPAC name is 2-fluoro-3-[(4-propan-2-ylphenyl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-3-[(4-propan-2-ylphenyl)sulfanylmethyl]benzonitrile
PubChem CID107118316
Molecular FormulaC17H16FNS
Molecular Weight285.39 g/mol
Exact Mass285.10
IUPAC Name2-fluoro-3-[(4-propan-2-ylphenyl)sulfanylmethyl]benzonitrile
SMILESCC(C)c1ccc(SCc2cccc(C#N)c2F)cc1
InChIInChI=1S/C17H16FNS/c1-12(2)13-6-8-16(9-7-13)20-11-15-5-3-4-14(10-19)17(15)18/h3-9,12H,11H2,1-2H3
InChIKeyUHZBCJWLGFBBOU-UHFFFAOYSA-N
XLogP5.11
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.39
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[4-(aminomethyl)phenyl]sulfanylmethyl]-2-fluorobenzonitrile
CID 107119986
2-fluoro-3-[(2-hydroxyphenyl)sulfanylmethyl]benzonitrile
CID 113350332
2-chloro-5-[(3-cyano-2-fluorophenyl)methylsulfanyl]benzoic acid
CID 107114002
3-[(2,4-difluorophenyl)sulfanylmethyl]-2-fluorobenzonitrile
CID 103912232
3-(1-aminopropan-2-ylsulfanylmethyl)-2-fluorobenzonitrile
CID 107118287
3-[(2-amino-5-fluorophenyl)sulfanylmethyl]-2-fluorobenzonitrile
CID 107118300
2-fluoro-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzonitrile
CID 103886676
2-(naphthalen-2-ylsulfanylmethyl)benzonitrile
CID 7571368
3-(benzylsulfanylmethyl)-2-fluorobenzonitrile
CID 103886667
3-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-2-fluorobenzonitrile
CID 107118334
3-[2-(dimethylamino)ethylsulfanylmethyl]-2-fluorobenzonitrile
CID 103912333
2-[(4-bromophenyl)sulfanylmethyl]benzonitrile
CID 43235889

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[(4-propan-2-ylphenyl)sulfanylmethyl]benzonitrile?
The IUPAC name of 2-fluoro-3-[(4-propan-2-ylphenyl)sulfanylmethyl]benzonitrile (CID 107118316) is 2-fluoro-3-[(4-propan-2-ylphenyl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 2-fluoro-3-[(4-propan-2-ylphenyl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 2-fluoro-3-[(4-propan-2-ylphenyl)sulfanylmethyl]benzonitrile is CC(C)c1ccc(SCc2cccc(C#N)c2F)cc1.
What is the InChIKey of 2-fluoro-3-[(4-propan-2-ylphenyl)sulfanylmethyl]benzonitrile?
The InChIKey is UHZBCJWLGFBBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNS/c1-12(2)13-6-8-16(9-7-13)20-11-15-5-3-4-14(10-19)17(15)18/h3-9,12H,11H2,1-2H3.
What are the key properties of 2-fluoro-3-[(4-propan-2-ylphenyl)sulfanylmethyl]benzonitrile?
2-fluoro-3-[(4-propan-2-ylphenyl)sulfanylmethyl]benzonitrile has a molecular weight of 285.39 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[(4-propan-2-ylphenyl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 107118316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).