4-tert-butylsulfanyl-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]butan-1-one

C15H26F3NO2S — CID 109380333

IUPAC4-tert-butylsulfanyl-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]butan-1-one
SMILESCC(C)(C)SCCCC(=O)N1CCC(C(O)C(F)(F)F)CC1
InChIInChI=1S/C15H26F3NO2S/c1-14(2,3)22-10-4-5-12(20)19-8-6-11(7-9-19)13(21)15(16,17)18/h11,13,21H,4-10H2,1-3H3
InChIKeyLKEDYRHLRPCGKE-UHFFFAOYSA-N
MW341.44 g/mol
LogP3.46
Rot. Bonds5

About 4-tert-butylsulfanyl-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]butan-1-one

4-tert-butylsulfanyl-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]butan-1-one (PubChem CID 109380333) has the molecular formula C15H26F3NO2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 4-tert-butylsulfanyl-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-tert-butylsulfanyl-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]butan-1-one
PubChem CID109380333
Molecular FormulaC15H26F3NO2S
Molecular Weight341.44 g/mol
Exact Mass341.16
IUPAC Name4-tert-butylsulfanyl-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]butan-1-one
SMILESCC(C)(C)SCCCC(=O)N1CCC(C(O)C(F)(F)F)CC1
InChIInChI=1S/C15H26F3NO2S/c1-14(2,3)22-10-4-5-12(20)19-8-6-11(7-9-19)13(21)15(16,17)18/h11,13,21H,4-10H2,1-3H3
InChIKeyLKEDYRHLRPCGKE-UHFFFAOYSA-N
XLogP3.46
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butylsulfanyl-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]butan-1-one?
The IUPAC name of 4-tert-butylsulfanyl-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]butan-1-one (CID 109380333) is 4-tert-butylsulfanyl-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4-tert-butylsulfanyl-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]butan-1-one?
The canonical SMILES for 4-tert-butylsulfanyl-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]butan-1-one is CC(C)(C)SCCCC(=O)N1CCC(C(O)C(F)(F)F)CC1.
What is the InChIKey of 4-tert-butylsulfanyl-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]butan-1-one?
The InChIKey is LKEDYRHLRPCGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26F3NO2S/c1-14(2,3)22-10-4-5-12(20)19-8-6-11(7-9-19)13(21)15(16,17)18/h11,13,21H,4-10H2,1-3H3.
What are the key properties of 4-tert-butylsulfanyl-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]butan-1-one?
4-tert-butylsulfanyl-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]butan-1-one has a molecular weight of 341.44 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylsulfanyl-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 109380333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).