3-fluoro-4-(2-phenylsulfanylethoxy)benzonitrile

C15H12FNOS — CID 103924492

IUPAC3-fluoro-4-(2-phenylsulfanylethoxy)benzonitrile
SMILESN#Cc1ccc(OCCSc2ccccc2)c(F)c1
InChIInChI=1S/C15H12FNOS/c16-14-10-12(11-17)6-7-15(14)18-8-9-19-13-4-2-1-3-5-13/h1-7,10H,8-9H2
InChIKeyYJRSDYKKXJFSCE-UHFFFAOYSA-N
MW273.33 g/mol
LogP3.87
Rot. Bonds5

About 3-fluoro-4-(2-phenylsulfanylethoxy)benzonitrile

3-fluoro-4-(2-phenylsulfanylethoxy)benzonitrile (PubChem CID 103924492) has the molecular formula C15H12FNOS and a molecular weight of 273.33 g/mol. Its IUPAC name is 3-fluoro-4-(2-phenylsulfanylethoxy)benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-(2-phenylsulfanylethoxy)benzonitrile
PubChem CID103924492
Molecular FormulaC15H12FNOS
Molecular Weight273.33 g/mol
Exact Mass273.06
IUPAC Name3-fluoro-4-(2-phenylsulfanylethoxy)benzonitrile
SMILESN#Cc1ccc(OCCSc2ccccc2)c(F)c1
InChIInChI=1S/C15H12FNOS/c16-14-10-12(11-17)6-7-15(14)18-8-9-19-13-4-2-1-3-5-13/h1-7,10H,8-9H2
InChIKeyYJRSDYKKXJFSCE-UHFFFAOYSA-N
XLogP3.87
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-(4-cyanophenoxy)ethoxy]-3-fluorobenzonitrile
CID 103792210
3-fluoro-4-(3-oxo-3-phenylpropoxy)benzonitrile
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3-fluoro-4-(2-phenylsulfanylethylamino)benzonitrile
CID 54881115
4-[3-(benzylamino)propoxy]-3-fluorobenzonitrile
CID 114783255
4-(9-bromononoxy)-3-fluorobenzonitrile
CID 107670352
3-fluoro-4-nonoxybenzonitrile
CID 107670423
3-fluoro-4-[(E)-3-phenylprop-2-enoxy]benzonitrile
CID 43657498
4-[3-[4-[3-(4-cyano-2-fluorophenoxy)propyl]piperazin-1-yl]propoxy]-3-fluorobenzonitrile
CID 67135650
4-[2-(3-bromophenoxy)ethoxy]-3-fluorobenzonitrile
CID 107667700
3-fluoro-4-(2,2,2-trifluoroethoxy)benzonitrile
CID 14774191
4-[(E)-3-chloroprop-2-enoxy]-3-fluorobenzonitrile
CID 103793506
4-(4-cyano-4-methylpentoxy)-3-fluorobenzonitrile
CID 103793542

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(2-phenylsulfanylethoxy)benzonitrile?
The IUPAC name of 3-fluoro-4-(2-phenylsulfanylethoxy)benzonitrile (CID 103924492) is 3-fluoro-4-(2-phenylsulfanylethoxy)benzonitrile.
What is the SMILES notation for 3-fluoro-4-(2-phenylsulfanylethoxy)benzonitrile?
The canonical SMILES for 3-fluoro-4-(2-phenylsulfanylethoxy)benzonitrile is N#Cc1ccc(OCCSc2ccccc2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(2-phenylsulfanylethoxy)benzonitrile?
The InChIKey is YJRSDYKKXJFSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNOS/c16-14-10-12(11-17)6-7-15(14)18-8-9-19-13-4-2-1-3-5-13/h1-7,10H,8-9H2.
What are the key properties of 3-fluoro-4-(2-phenylsulfanylethoxy)benzonitrile?
3-fluoro-4-(2-phenylsulfanylethoxy)benzonitrile has a molecular weight of 273.33 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(2-phenylsulfanylethoxy)benzonitrile is sourced from PubChem (CID 103924492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).