S-[2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethyl] ethanethioate

C15H19F3N2OS — CID 87285127

IUPACS-[2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethyl] ethanethioate
SMILESCC(=O)SCCC1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C15H19F3N2OS/c1-11(21)22-9-6-12-4-7-20(8-5-12)14-3-2-13(10-19-14)15(16,17)18/h2-3,10,12H,4-9H2,1H3
InChIKeyHUZBGSVRBOGVIB-UHFFFAOYSA-N
MW332.39 g/mol
LogP3.99
Rot. Bonds4

About S-[2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethyl] ethanethioate

S-[2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethyl] ethanethioate (PubChem CID 87285127) has the molecular formula C15H19F3N2OS and a molecular weight of 332.39 g/mol. Its IUPAC name is S-[2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethyl] ethanethioate
PubChem CID87285127
Molecular FormulaC15H19F3N2OS
Molecular Weight332.39 g/mol
Exact Mass332.12
IUPAC NameS-[2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethyl] ethanethioate
SMILESCC(=O)SCCC1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C15H19F3N2OS/c1-11(21)22-9-6-12-4-7-20(8-5-12)14-3-2-13(10-19-14)15(16,17)18/h2-3,10,12H,4-9H2,1H3
InChIKeyHUZBGSVRBOGVIB-UHFFFAOYSA-N
XLogP3.99
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethyl] ethanethioate?
The IUPAC name of S-[2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethyl] ethanethioate (CID 87285127) is S-[2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethyl] ethanethioate.
What is the SMILES notation for S-[2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethyl] ethanethioate?
The canonical SMILES for S-[2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethyl] ethanethioate is CC(=O)SCCC1CCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of S-[2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethyl] ethanethioate?
The InChIKey is HUZBGSVRBOGVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2OS/c1-11(21)22-9-6-12-4-7-20(8-5-12)14-3-2-13(10-19-14)15(16,17)18/h2-3,10,12H,4-9H2,1H3.
What are the key properties of S-[2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethyl] ethanethioate?
S-[2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethyl] ethanethioate has a molecular weight of 332.39 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethyl] ethanethioate is sourced from PubChem (CID 87285127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).