S-[4-[4-(trifluoromethyl)-2-pyridinyl]but-3-enyl] ethanethioate

C12H12F3NOS — CID 170480494

IUPACS-[4-[4-(trifluoromethyl)-2-pyridinyl]but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1cc(C(F)(F)F)ccn1
InChIInChI=1S/C12H12F3NOS/c1-9(17)18-7-3-2-4-11-8-10(5-6-16-11)12(13,14)15/h2,4-6,8H,3,7H2,1H3
InChIKeyWKUCZPBTEUOZPF-UHFFFAOYSA-N
MW275.30 g/mol
LogP3.78
Rot. Bonds4

About S-[4-[4-(trifluoromethyl)-2-pyridinyl]but-3-enyl] ethanethioate

S-[4-[4-(trifluoromethyl)-2-pyridinyl]but-3-enyl] ethanethioate (PubChem CID 170480494) has the molecular formula C12H12F3NOS and a molecular weight of 275.30 g/mol. Its IUPAC name is S-[4-[4-(trifluoromethyl)-2-pyridinyl]but-3-enyl] ethanethioate.

Molecular Properties

Compound NameS-[4-[4-(trifluoromethyl)-2-pyridinyl]but-3-enyl] ethanethioate
PubChem CID170480494
Molecular FormulaC12H12F3NOS
Molecular Weight275.30 g/mol
Exact Mass275.06
IUPAC NameS-[4-[4-(trifluoromethyl)-2-pyridinyl]but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1cc(C(F)(F)F)ccn1
InChIInChI=1S/C12H12F3NOS/c1-9(17)18-7-3-2-4-11-8-10(5-6-16-11)12(13,14)15/h2,4-6,8H,3,7H2,1H3
InChIKeyWKUCZPBTEUOZPF-UHFFFAOYSA-N
XLogP3.78
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 53.78
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

2-(4-acetylsulfanylbut-1-enyl)pyridine-4-carboxylic acid
CID 170480181
S-[4-[2-fluoro-4-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate
CID 170480614
S-[4-[2-chloro-4-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate
CID 170481235
S-[4-[5-(trifluoromethyl)-3-pyridinyl]but-3-enyl] ethanethioate
CID 170480491
S-[4-[3-fluoro-5-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate
CID 170480620
3-[4-(trifluoromethyl)-2-pyridinyl]prop-2-enamide
CID 169482100
S-[4-[5-fluoro-2-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate
CID 170480610
S-[4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate
CID 170480609
2-(3-azidoprop-1-enyl)-4-(trifluoromethyl)pyridine
CID 169462089
S-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]but-3-enyl] ethanethioate
CID 170480968
S-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]but-3-enyl] ethanethioate
CID 170480154
S-[4-[3-(trifluoromethoxy)phenyl]but-3-enyl] ethanethioate
CID 170480677

Frequently Asked Questions

What is the IUPAC name of S-[4-[4-(trifluoromethyl)-2-pyridinyl]but-3-enyl] ethanethioate?
The IUPAC name of S-[4-[4-(trifluoromethyl)-2-pyridinyl]but-3-enyl] ethanethioate (CID 170480494) is S-[4-[4-(trifluoromethyl)-2-pyridinyl]but-3-enyl] ethanethioate.
What is the SMILES notation for S-[4-[4-(trifluoromethyl)-2-pyridinyl]but-3-enyl] ethanethioate?
The canonical SMILES for S-[4-[4-(trifluoromethyl)-2-pyridinyl]but-3-enyl] ethanethioate is CC(=O)SCCC=Cc1cc(C(F)(F)F)ccn1.
What is the InChIKey of S-[4-[4-(trifluoromethyl)-2-pyridinyl]but-3-enyl] ethanethioate?
The InChIKey is WKUCZPBTEUOZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NOS/c1-9(17)18-7-3-2-4-11-8-10(5-6-16-11)12(13,14)15/h2,4-6,8H,3,7H2,1H3.
What are the key properties of S-[4-[4-(trifluoromethyl)-2-pyridinyl]but-3-enyl] ethanethioate?
S-[4-[4-(trifluoromethyl)-2-pyridinyl]but-3-enyl] ethanethioate has a molecular weight of 275.30 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[4-(trifluoromethyl)-2-pyridinyl]but-3-enyl] ethanethioate is sourced from PubChem (CID 170480494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).