1-(4-ethylsulfanyl-4-hydroxypiperidin-1-yl)-2,2,2-trifluoroethanone

C9H14F3NO2S — CID 22959472

IUPAC1-(4-ethylsulfanyl-4-hydroxypiperidin-1-yl)-2,2,2-trifluoroethanone
SMILESCCSC1(O)CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H14F3NO2S/c1-2-16-8(15)3-5-13(6-4-8)7(14)9(10,11)12/h15H,2-6H2,1H3
InChIKeyDBIKRCQKILZBCU-UHFFFAOYSA-N
MW257.28 g/mol
LogP1.61
Rot. Bonds2

About 1-(4-ethylsulfanyl-4-hydroxypiperidin-1-yl)-2,2,2-trifluoroethanone

1-(4-ethylsulfanyl-4-hydroxypiperidin-1-yl)-2,2,2-trifluoroethanone (PubChem CID 22959472) has the molecular formula C9H14F3NO2S and a molecular weight of 257.28 g/mol. Its IUPAC name is 1-(4-ethylsulfanyl-4-hydroxypiperidin-1-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(4-ethylsulfanyl-4-hydroxypiperidin-1-yl)-2,2,2-trifluoroethanone
PubChem CID22959472
Molecular FormulaC9H14F3NO2S
Molecular Weight257.28 g/mol
Exact Mass257.07
IUPAC Name1-(4-ethylsulfanyl-4-hydroxypiperidin-1-yl)-2,2,2-trifluoroethanone
SMILESCCSC1(O)CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H14F3NO2S/c1-2-16-8(15)3-5-13(6-4-8)7(14)9(10,11)12/h15H,2-6H2,1H3
InChIKeyDBIKRCQKILZBCU-UHFFFAOYSA-N
XLogP1.61
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylsulfanyl-4-hydroxypiperidin-1-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(4-ethylsulfanyl-4-hydroxypiperidin-1-yl)-2,2,2-trifluoroethanone (CID 22959472) is 1-(4-ethylsulfanyl-4-hydroxypiperidin-1-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(4-ethylsulfanyl-4-hydroxypiperidin-1-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(4-ethylsulfanyl-4-hydroxypiperidin-1-yl)-2,2,2-trifluoroethanone is CCSC1(O)CCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of 1-(4-ethylsulfanyl-4-hydroxypiperidin-1-yl)-2,2,2-trifluoroethanone?
The InChIKey is DBIKRCQKILZBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO2S/c1-2-16-8(15)3-5-13(6-4-8)7(14)9(10,11)12/h15H,2-6H2,1H3.
What are the key properties of 1-(4-ethylsulfanyl-4-hydroxypiperidin-1-yl)-2,2,2-trifluoroethanone?
1-(4-ethylsulfanyl-4-hydroxypiperidin-1-yl)-2,2,2-trifluoroethanone has a molecular weight of 257.28 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylsulfanyl-4-hydroxypiperidin-1-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 22959472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).