S-[4-[5-(trifluoromethyl)-3-pyridinyl]but-3-enyl] ethanethioate

C12H12F3NOS — CID 170480491

IUPACS-[4-[5-(trifluoromethyl)-3-pyridinyl]but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1cncc(C(F)(F)F)c1
InChIInChI=1S/C12H12F3NOS/c1-9(17)18-5-3-2-4-10-6-11(8-16-7-10)12(13,14)15/h2,4,6-8H,3,5H2,1H3
InChIKeyQKCFYGYDUVGOIL-UHFFFAOYSA-N
MW275.30 g/mol
LogP3.78
Rot. Bonds4

About S-[4-[5-(trifluoromethyl)-3-pyridinyl]but-3-enyl] ethanethioate

S-[4-[5-(trifluoromethyl)-3-pyridinyl]but-3-enyl] ethanethioate (PubChem CID 170480491) has the molecular formula C12H12F3NOS and a molecular weight of 275.30 g/mol. Its IUPAC name is S-[4-[5-(trifluoromethyl)-3-pyridinyl]but-3-enyl] ethanethioate.

Molecular Properties

Compound NameS-[4-[5-(trifluoromethyl)-3-pyridinyl]but-3-enyl] ethanethioate
PubChem CID170480491
Molecular FormulaC12H12F3NOS
Molecular Weight275.30 g/mol
Exact Mass275.06
IUPAC NameS-[4-[5-(trifluoromethyl)-3-pyridinyl]but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1cncc(C(F)(F)F)c1
InChIInChI=1S/C12H12F3NOS/c1-9(17)18-5-3-2-4-10-6-11(8-16-7-10)12(13,14)15/h2,4,6-8H,3,5H2,1H3
InChIKeyQKCFYGYDUVGOIL-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

Pyridine, 3-((methylthio)methyl)-
CID 3053474
Pyridine, 4-(2-((2-methylpropyl)thio)ethyl)-
CID 2058447
2-{[5-(Trifluoromethyl)pyridin-2-yl]sulfanyl}acetic acid
CID 706722
Ethanethioic acid, S-[2-(4-pyridinyl)ethyl] ester
CID 1521763
1-((2-Pyridinylmethyl)thio)acetone
CID 264035
3-(1-Oxido-1,3-dithian-2-yl)pyridine
CID 657899
Pyridine, 4-(2-(propylthio)ethyl)-
CID 210157
Pyridine, 4-(2-((1,1-dimethylethyl)thio)ethyl)-
CID 210342
Pyridine, 4-(2-(ethylthio)ethyl)-
CID 2255980
Pyridine, 3-((ethylthio)methyl)-
CID 3025109
Pyridine, 3-((pentylthio)methyl)-
CID 3025111
Pyridine, 3-((propylthio)methyl)-
CID 3025112

Frequently Asked Questions

What is the IUPAC name of S-[4-[5-(trifluoromethyl)-3-pyridinyl]but-3-enyl] ethanethioate?
The IUPAC name of S-[4-[5-(trifluoromethyl)-3-pyridinyl]but-3-enyl] ethanethioate (CID 170480491) is S-[4-[5-(trifluoromethyl)-3-pyridinyl]but-3-enyl] ethanethioate.
What is the SMILES notation for S-[4-[5-(trifluoromethyl)-3-pyridinyl]but-3-enyl] ethanethioate?
The canonical SMILES for S-[4-[5-(trifluoromethyl)-3-pyridinyl]but-3-enyl] ethanethioate is CC(=O)SCCC=Cc1cncc(C(F)(F)F)c1.
What is the InChIKey of S-[4-[5-(trifluoromethyl)-3-pyridinyl]but-3-enyl] ethanethioate?
The InChIKey is QKCFYGYDUVGOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NOS/c1-9(17)18-5-3-2-4-10-6-11(8-16-7-10)12(13,14)15/h2,4,6-8H,3,5H2,1H3.
What are the key properties of S-[4-[5-(trifluoromethyl)-3-pyridinyl]but-3-enyl] ethanethioate?
S-[4-[5-(trifluoromethyl)-3-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-[5-(trifluoromethyl)-3-pyridinyl]but-3-enyl] ethanethioate is sourced from PubChem (CID 170480491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).