3-(4-ethenylsulfanylbutan-2-yloxy)-5-fluorobenzonitrile

C13H14FNOS — CID 163575929

IUPAC3-(4-ethenylsulfanylbutan-2-yloxy)-5-fluorobenzonitrile
SMILESC=CSCCC(C)Oc1cc(F)cc(C#N)c1
InChIInChI=1S/C13H14FNOS/c1-3-17-5-4-10(2)16-13-7-11(9-15)6-12(14)8-13/h3,6-8,10H,1,4-5H2,2H3
InChIKeyGDLRPDLZJYHFRO-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.73
Rot. Bonds6

About 3-(4-ethenylsulfanylbutan-2-yloxy)-5-fluorobenzonitrile

3-(4-ethenylsulfanylbutan-2-yloxy)-5-fluorobenzonitrile (PubChem CID 163575929) has the molecular formula C13H14FNOS and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-(4-ethenylsulfanylbutan-2-yloxy)-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-(4-ethenylsulfanylbutan-2-yloxy)-5-fluorobenzonitrile
PubChem CID163575929
Molecular FormulaC13H14FNOS
Molecular Weight251.33 g/mol
Exact Mass251.08
IUPAC Name3-(4-ethenylsulfanylbutan-2-yloxy)-5-fluorobenzonitrile
SMILESC=CSCCC(C)Oc1cc(F)cc(C#N)c1
InChIInChI=1S/C13H14FNOS/c1-3-17-5-4-10(2)16-13-7-11(9-15)6-12(14)8-13/h3,6-8,10H,1,4-5H2,2H3
InChIKeyGDLRPDLZJYHFRO-UHFFFAOYSA-N
XLogP3.73
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.73
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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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethenylsulfanylbutan-2-yloxy)-5-fluorobenzonitrile?
The IUPAC name of 3-(4-ethenylsulfanylbutan-2-yloxy)-5-fluorobenzonitrile (CID 163575929) is 3-(4-ethenylsulfanylbutan-2-yloxy)-5-fluorobenzonitrile.
What is the SMILES notation for 3-(4-ethenylsulfanylbutan-2-yloxy)-5-fluorobenzonitrile?
The canonical SMILES for 3-(4-ethenylsulfanylbutan-2-yloxy)-5-fluorobenzonitrile is C=CSCCC(C)Oc1cc(F)cc(C#N)c1.
What is the InChIKey of 3-(4-ethenylsulfanylbutan-2-yloxy)-5-fluorobenzonitrile?
The InChIKey is GDLRPDLZJYHFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNOS/c1-3-17-5-4-10(2)16-13-7-11(9-15)6-12(14)8-13/h3,6-8,10H,1,4-5H2,2H3.
What are the key properties of 3-(4-ethenylsulfanylbutan-2-yloxy)-5-fluorobenzonitrile?
3-(4-ethenylsulfanylbutan-2-yloxy)-5-fluorobenzonitrile has a molecular weight of 251.33 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethenylsulfanylbutan-2-yloxy)-5-fluorobenzonitrile is sourced from PubChem (CID 163575929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).