(E)-3-amino-2-[2-[3-(trifluoromethyl)phenyl]sulfanylacetyl]but-2-enenitrile

C13H11F3N2OS — CID 6216157

IUPAC(E)-3-amino-2-[2-[3-(trifluoromethyl)phenyl]sulfanylacetyl]but-2-enenitrile
SMILESC/C(N)=C(/C#N)C(=O)CSc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H11F3N2OS/c1-8(18)11(6-17)12(19)7-20-10-4-2-3-9(5-10)13(14,15)16/h2-5H,7,18H2,1H3/b11-8+
InChIKeySTWMNYOHMFSLEG-DHZHZOJOSA-N
MW300.31 g/mol
LogP3.12
Rot. Bonds4

About (E)-3-amino-2-[2-[3-(trifluoromethyl)phenyl]sulfanylacetyl]but-2-enenitrile

(E)-3-amino-2-[2-[3-(trifluoromethyl)phenyl]sulfanylacetyl]but-2-enenitrile (PubChem CID 6216157) has the molecular formula C13H11F3N2OS and a molecular weight of 300.31 g/mol. Its IUPAC name is (E)-3-amino-2-[2-[3-(trifluoromethyl)phenyl]sulfanylacetyl]but-2-enenitrile.

Molecular Properties

Compound Name(E)-3-amino-2-[2-[3-(trifluoromethyl)phenyl]sulfanylacetyl]but-2-enenitrile
PubChem CID6216157
Molecular FormulaC13H11F3N2OS
Molecular Weight300.31 g/mol
Exact Mass300.05
IUPAC Name(E)-3-amino-2-[2-[3-(trifluoromethyl)phenyl]sulfanylacetyl]but-2-enenitrile
SMILESC/C(N)=C(/C#N)C(=O)CSc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H11F3N2OS/c1-8(18)11(6-17)12(19)7-20-10-4-2-3-9(5-10)13(14,15)16/h2-5H,7,18H2,1H3/b11-8+
InChIKeySTWMNYOHMFSLEG-DHZHZOJOSA-N
XLogP3.12
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-2-[2-[3-(trifluoromethyl)phenyl]sulfanylacetyl]but-2-enenitrile?
The IUPAC name of (E)-3-amino-2-[2-[3-(trifluoromethyl)phenyl]sulfanylacetyl]but-2-enenitrile (CID 6216157) is (E)-3-amino-2-[2-[3-(trifluoromethyl)phenyl]sulfanylacetyl]but-2-enenitrile.
What is the SMILES notation for (E)-3-amino-2-[2-[3-(trifluoromethyl)phenyl]sulfanylacetyl]but-2-enenitrile?
The canonical SMILES for (E)-3-amino-2-[2-[3-(trifluoromethyl)phenyl]sulfanylacetyl]but-2-enenitrile is C/C(N)=C(/C#N)C(=O)CSc1cccc(C(F)(F)F)c1.
What is the InChIKey of (E)-3-amino-2-[2-[3-(trifluoromethyl)phenyl]sulfanylacetyl]but-2-enenitrile?
The InChIKey is STWMNYOHMFSLEG-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H11F3N2OS/c1-8(18)11(6-17)12(19)7-20-10-4-2-3-9(5-10)13(14,15)16/h2-5H,7,18H2,1H3/b11-8+.
What are the key properties of (E)-3-amino-2-[2-[3-(trifluoromethyl)phenyl]sulfanylacetyl]but-2-enenitrile?
(E)-3-amino-2-[2-[3-(trifluoromethyl)phenyl]sulfanylacetyl]but-2-enenitrile has a molecular weight of 300.31 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-2-[2-[3-(trifluoromethyl)phenyl]sulfanylacetyl]but-2-enenitrile is sourced from PubChem (CID 6216157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).