1,1,1-trifluoro-3-piperidin-1-ylpropane-2-thiol

C8H14F3NS — CID 10242314

IUPAC1,1,1-trifluoro-3-piperidin-1-ylpropane-2-thiol
SMILESFC(F)(F)C(S)CN1CCCCC1
InChIInChI=1S/C8H14F3NS/c9-8(10,11)7(13)6-12-4-2-1-3-5-12/h7,13H,1-6H2
InChIKeyADYHAJXYSWEPMF-UHFFFAOYSA-N
MW213.27 g/mol
LogP2.33
Rot. Bonds2

About 1,1,1-trifluoro-3-piperidin-1-ylpropane-2-thiol

1,1,1-trifluoro-3-piperidin-1-ylpropane-2-thiol (PubChem CID 10242314) has the molecular formula C8H14F3NS and a molecular weight of 213.27 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-piperidin-1-ylpropane-2-thiol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-piperidin-1-ylpropane-2-thiol
PubChem CID10242314
Molecular FormulaC8H14F3NS
Molecular Weight213.27 g/mol
Exact Mass213.08
IUPAC Name1,1,1-trifluoro-3-piperidin-1-ylpropane-2-thiol
SMILESFC(F)(F)C(S)CN1CCCCC1
InChIInChI=1S/C8H14F3NS/c9-8(10,11)7(13)6-12-4-2-1-3-5-12/h7,13H,1-6H2
InChIKeyADYHAJXYSWEPMF-UHFFFAOYSA-N
XLogP2.33
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.27
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-piperidin-1-ylpropane-2-thiol?
The IUPAC name of 1,1,1-trifluoro-3-piperidin-1-ylpropane-2-thiol (CID 10242314) is 1,1,1-trifluoro-3-piperidin-1-ylpropane-2-thiol.
What is the SMILES notation for 1,1,1-trifluoro-3-piperidin-1-ylpropane-2-thiol?
The canonical SMILES for 1,1,1-trifluoro-3-piperidin-1-ylpropane-2-thiol is FC(F)(F)C(S)CN1CCCCC1.
What is the InChIKey of 1,1,1-trifluoro-3-piperidin-1-ylpropane-2-thiol?
The InChIKey is ADYHAJXYSWEPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NS/c9-8(10,11)7(13)6-12-4-2-1-3-5-12/h7,13H,1-6H2.
What are the key properties of 1,1,1-trifluoro-3-piperidin-1-ylpropane-2-thiol?
1,1,1-trifluoro-3-piperidin-1-ylpropane-2-thiol has a molecular weight of 213.27 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-piperidin-1-ylpropane-2-thiol is sourced from PubChem (CID 10242314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).