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

C13H13F3O2S — CID 170480677

IUPACS-[4-[3-(trifluoromethoxy)phenyl]but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C13H13F3O2S/c1-10(17)19-8-3-2-5-11-6-4-7-12(9-11)18-13(14,15)16/h2,4-7,9H,3,8H2,1H3
InChIKeyIWUXIOTUKMQFJR-UHFFFAOYSA-N
MW290.31 g/mol
LogP4.27
Rot. Bonds5

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

S-[4-[3-(trifluoromethoxy)phenyl]but-3-enyl] ethanethioate (PubChem CID 170480677) has the molecular formula C13H13F3O2S and a molecular weight of 290.31 g/mol. Its IUPAC name is S-[4-[3-(trifluoromethoxy)phenyl]but-3-enyl] ethanethioate.

Molecular Properties

Compound NameS-[4-[3-(trifluoromethoxy)phenyl]but-3-enyl] ethanethioate
PubChem CID170480677
Molecular FormulaC13H13F3O2S
Molecular Weight290.31 g/mol
Exact Mass290.06
IUPAC NameS-[4-[3-(trifluoromethoxy)phenyl]but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C13H13F3O2S/c1-10(17)19-8-3-2-5-11-6-4-7-12(9-11)18-13(14,15)16/h2,4-7,9H,3,8H2,1H3
InChIKeyIWUXIOTUKMQFJR-UHFFFAOYSA-N
XLogP4.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-[4-(3-methoxyphenyl)but-3-enyl] ethanethioate
CID 170479718
S-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]but-3-enyl] ethanethioate
CID 170480968
S-[4-[4-amino-3-(trifluoromethoxy)phenyl]but-3-enyl] ethanethioate
CID 170481019
tert-butyl 3-(4-acetylsulfanylbut-1-enyl)benzoate
CID 170481036
S-[4-(3-formylphenyl)but-3-enyl] ethanethioate
CID 170479709
N-methyl-4-[3-(trifluoromethoxy)phenyl]but-3-en-1-amine
CID 79591557
1-[(E)-3-chloroprop-1-enyl]-3-(trifluoromethoxy)benzene
CID 18930258
3-[3-(trifluoromethoxy)phenyl]prop-2-en-1-amine
CID 131874378
S-[4-[5-amino-2-(trifluoromethoxy)phenyl]but-3-enyl] ethanethioate
CID 170481018
S-[4-(3-cyanophenyl)but-3-enyl] ethanethioate
CID 170479813
S-[4-(3-ethynylphenyl)but-3-enyl] ethanethioate
CID 170479638
S-[4-[3-fluoro-5-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate
CID 170480620

Frequently Asked Questions

What is the IUPAC name of S-[4-[3-(trifluoromethoxy)phenyl]but-3-enyl] ethanethioate?
The IUPAC name of S-[4-[3-(trifluoromethoxy)phenyl]but-3-enyl] ethanethioate (CID 170480677) is S-[4-[3-(trifluoromethoxy)phenyl]but-3-enyl] ethanethioate.
What is the SMILES notation for S-[4-[3-(trifluoromethoxy)phenyl]but-3-enyl] ethanethioate?
The canonical SMILES for S-[4-[3-(trifluoromethoxy)phenyl]but-3-enyl] ethanethioate is CC(=O)SCCC=Cc1cccc(OC(F)(F)F)c1.
What is the InChIKey of S-[4-[3-(trifluoromethoxy)phenyl]but-3-enyl] ethanethioate?
The InChIKey is IWUXIOTUKMQFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O2S/c1-10(17)19-8-3-2-5-11-6-4-7-12(9-11)18-13(14,15)16/h2,4-7,9H,3,8H2,1H3.
What are the key properties of S-[4-[3-(trifluoromethoxy)phenyl]but-3-enyl] ethanethioate?
S-[4-[3-(trifluoromethoxy)phenyl]but-3-enyl] ethanethioate has a molecular weight of 290.31 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[3-(trifluoromethoxy)phenyl]but-3-enyl] ethanethioate is sourced from PubChem (CID 170480677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).