S-[4-[4-amino-3-(trifluoromethoxy)phenyl]but-3-enyl] ethanethioate

C13H14F3NO2S — CID 170481019

IUPACS-[4-[4-amino-3-(trifluoromethoxy)phenyl]but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1ccc(N)c(OC(F)(F)F)c1
InChIInChI=1S/C13H14F3NO2S/c1-9(18)20-7-3-2-4-10-5-6-11(17)12(8-10)19-13(14,15)16/h2,4-6,8H,3,7,17H2,1H3
InChIKeyXOQLSXIESUMQMC-UHFFFAOYSA-N
MW305.32 g/mol
LogP3.85
Rot. Bonds5

About S-[4-[4-amino-3-(trifluoromethoxy)phenyl]but-3-enyl] ethanethioate

S-[4-[4-amino-3-(trifluoromethoxy)phenyl]but-3-enyl] ethanethioate (PubChem CID 170481019) has the molecular formula C13H14F3NO2S and a molecular weight of 305.32 g/mol. Its IUPAC name is S-[4-[4-amino-3-(trifluoromethoxy)phenyl]but-3-enyl] ethanethioate.

Molecular Properties

Compound NameS-[4-[4-amino-3-(trifluoromethoxy)phenyl]but-3-enyl] ethanethioate
PubChem CID170481019
Molecular FormulaC13H14F3NO2S
Molecular Weight305.32 g/mol
Exact Mass305.07
IUPAC NameS-[4-[4-amino-3-(trifluoromethoxy)phenyl]but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1ccc(N)c(OC(F)(F)F)c1
InChIInChI=1S/C13H14F3NO2S/c1-9(18)20-7-3-2-4-10-5-6-11(17)12(8-10)19-13(14,15)16/h2,4-6,8H,3,7,17H2,1H3
InChIKeyXOQLSXIESUMQMC-UHFFFAOYSA-N
XLogP3.85
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[4-[4-amino-3-(trifluoromethoxy)phenyl]but-3-enyl] ethanethioate?
The IUPAC name of S-[4-[4-amino-3-(trifluoromethoxy)phenyl]but-3-enyl] ethanethioate (CID 170481019) is S-[4-[4-amino-3-(trifluoromethoxy)phenyl]but-3-enyl] ethanethioate.
What is the SMILES notation for S-[4-[4-amino-3-(trifluoromethoxy)phenyl]but-3-enyl] ethanethioate?
The canonical SMILES for S-[4-[4-amino-3-(trifluoromethoxy)phenyl]but-3-enyl] ethanethioate is CC(=O)SCCC=Cc1ccc(N)c(OC(F)(F)F)c1.
What is the InChIKey of S-[4-[4-amino-3-(trifluoromethoxy)phenyl]but-3-enyl] ethanethioate?
The InChIKey is XOQLSXIESUMQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO2S/c1-9(18)20-7-3-2-4-10-5-6-11(17)12(8-10)19-13(14,15)16/h2,4-6,8H,3,7,17H2,1H3.
What are the key properties of S-[4-[4-amino-3-(trifluoromethoxy)phenyl]but-3-enyl] ethanethioate?
S-[4-[4-amino-3-(trifluoromethoxy)phenyl]but-3-enyl] ethanethioate has a molecular weight of 305.32 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[4-amino-3-(trifluoromethoxy)phenyl]but-3-enyl] ethanethioate is sourced from PubChem (CID 170481019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).