3-[3-(trifluoromethylsulfanyl)phenyl]prop-2-enenitrile

C10H6F3NS — CID 169483869

IUPAC3-[3-(trifluoromethylsulfanyl)phenyl]prop-2-enenitrile
SMILESN#CC=Cc1cccc(SC(F)(F)F)c1
InChIInChI=1S/C10H6F3NS/c11-10(12,13)15-9-5-1-3-8(7-9)4-2-6-14/h1-5,7H
InChIKeyUWALLXNZPPUOAT-UHFFFAOYSA-N
MW229.23 g/mol
LogP3.84
Rot. Bonds2

About 3-[3-(trifluoromethylsulfanyl)phenyl]prop-2-enenitrile

3-[3-(trifluoromethylsulfanyl)phenyl]prop-2-enenitrile (PubChem CID 169483869) has the molecular formula C10H6F3NS and a molecular weight of 229.23 g/mol. Its IUPAC name is 3-[3-(trifluoromethylsulfanyl)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name3-[3-(trifluoromethylsulfanyl)phenyl]prop-2-enenitrile
PubChem CID169483869
Molecular FormulaC10H6F3NS
Molecular Weight229.23 g/mol
Exact Mass229.02
IUPAC Name3-[3-(trifluoromethylsulfanyl)phenyl]prop-2-enenitrile
SMILESN#CC=Cc1cccc(SC(F)(F)F)c1
InChIInChI=1S/C10H6F3NS/c11-10(12,13)15-9-5-1-3-8(7-9)4-2-6-14/h1-5,7H
InChIKeyUWALLXNZPPUOAT-UHFFFAOYSA-N
XLogP3.84
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethylsulfanyl)phenyl]prop-2-enenitrile?
The IUPAC name of 3-[3-(trifluoromethylsulfanyl)phenyl]prop-2-enenitrile (CID 169483869) is 3-[3-(trifluoromethylsulfanyl)phenyl]prop-2-enenitrile.
What is the SMILES notation for 3-[3-(trifluoromethylsulfanyl)phenyl]prop-2-enenitrile?
The canonical SMILES for 3-[3-(trifluoromethylsulfanyl)phenyl]prop-2-enenitrile is N#CC=Cc1cccc(SC(F)(F)F)c1.
What is the InChIKey of 3-[3-(trifluoromethylsulfanyl)phenyl]prop-2-enenitrile?
The InChIKey is UWALLXNZPPUOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3NS/c11-10(12,13)15-9-5-1-3-8(7-9)4-2-6-14/h1-5,7H.
What are the key properties of 3-[3-(trifluoromethylsulfanyl)phenyl]prop-2-enenitrile?
3-[3-(trifluoromethylsulfanyl)phenyl]prop-2-enenitrile has a molecular weight of 229.23 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trifluoromethylsulfanyl)phenyl]prop-2-enenitrile is sourced from PubChem (CID 169483869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).