S-(1,1,1-trifluoro-3-piperidin-1-ylpropan-2-yl) ethanethioate

C10H16F3NOS — CID 14981383

IUPACS-(1,1,1-trifluoro-3-piperidin-1-ylpropan-2-yl) ethanethioate
SMILESCC(=O)SC(CN1CCCCC1)C(F)(F)F
InChIInChI=1S/C10H16F3NOS/c1-8(15)16-9(10(11,12)13)7-14-5-3-2-4-6-14/h9H,2-7H2,1H3
InChIKeyJPJHVLRJMBPWRU-UHFFFAOYSA-N
MW255.30 g/mol
LogP2.68
Rot. Bonds3

About S-(1,1,1-trifluoro-3-piperidin-1-ylpropan-2-yl) ethanethioate

S-(1,1,1-trifluoro-3-piperidin-1-ylpropan-2-yl) ethanethioate (PubChem CID 14981383) has the molecular formula C10H16F3NOS and a molecular weight of 255.30 g/mol. Its IUPAC name is S-(1,1,1-trifluoro-3-piperidin-1-ylpropan-2-yl) ethanethioate.

Molecular Properties

Compound NameS-(1,1,1-trifluoro-3-piperidin-1-ylpropan-2-yl) ethanethioate
PubChem CID14981383
Molecular FormulaC10H16F3NOS
Molecular Weight255.30 g/mol
Exact Mass255.09
IUPAC NameS-(1,1,1-trifluoro-3-piperidin-1-ylpropan-2-yl) ethanethioate
SMILESCC(=O)SC(CN1CCCCC1)C(F)(F)F
InChIInChI=1S/C10H16F3NOS/c1-8(15)16-9(10(11,12)13)7-14-5-3-2-4-6-14/h9H,2-7H2,1H3
InChIKeyJPJHVLRJMBPWRU-UHFFFAOYSA-N
XLogP2.68
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(1,1,1-trifluoro-3-piperidin-1-ylpropan-2-yl) ethanethioate?
The IUPAC name of S-(1,1,1-trifluoro-3-piperidin-1-ylpropan-2-yl) ethanethioate (CID 14981383) is S-(1,1,1-trifluoro-3-piperidin-1-ylpropan-2-yl) ethanethioate.
What is the SMILES notation for S-(1,1,1-trifluoro-3-piperidin-1-ylpropan-2-yl) ethanethioate?
The canonical SMILES for S-(1,1,1-trifluoro-3-piperidin-1-ylpropan-2-yl) ethanethioate is CC(=O)SC(CN1CCCCC1)C(F)(F)F.
What is the InChIKey of S-(1,1,1-trifluoro-3-piperidin-1-ylpropan-2-yl) ethanethioate?
The InChIKey is JPJHVLRJMBPWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NOS/c1-8(15)16-9(10(11,12)13)7-14-5-3-2-4-6-14/h9H,2-7H2,1H3.
What are the key properties of S-(1,1,1-trifluoro-3-piperidin-1-ylpropan-2-yl) ethanethioate?
S-(1,1,1-trifluoro-3-piperidin-1-ylpropan-2-yl) ethanethioate has a molecular weight of 255.30 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(1,1,1-trifluoro-3-piperidin-1-ylpropan-2-yl) ethanethioate is sourced from PubChem (CID 14981383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).