ethane;1-[(4-fluorophenyl)methylsulfanyl]-2,2-dimethylpiperidin-4-one

C16H24FNOS — CID 167471650

IUPACethane;1-[(4-fluorophenyl)methylsulfanyl]-2,2-dimethylpiperidin-4-one
SMILESCC.CC1(C)CC(=O)CCN1SCc1ccc(F)cc1
InChIInChI=1S/C14H18FNOS.C2H6/c1-14(2)9-13(17)7-8-16(14)18-10-11-3-5-12(15)6-4-11;1-2/h3-6H,7-10H2,1-2H3;1-2H3
InChIKeySBORLXKOJHCKQM-UHFFFAOYSA-N
MW297.44 g/mol
LogP4.44
Rot. Bonds3

About ethane;1-[(4-fluorophenyl)methylsulfanyl]-2,2-dimethylpiperidin-4-one

ethane;1-[(4-fluorophenyl)methylsulfanyl]-2,2-dimethylpiperidin-4-one (PubChem CID 167471650) has the molecular formula C16H24FNOS and a molecular weight of 297.44 g/mol. Its IUPAC name is ethane;1-[(4-fluorophenyl)methylsulfanyl]-2,2-dimethylpiperidin-4-one.

Molecular Properties

Compound Nameethane;1-[(4-fluorophenyl)methylsulfanyl]-2,2-dimethylpiperidin-4-one
PubChem CID167471650
Molecular FormulaC16H24FNOS
Molecular Weight297.44 g/mol
Exact Mass297.16
IUPAC Nameethane;1-[(4-fluorophenyl)methylsulfanyl]-2,2-dimethylpiperidin-4-one
SMILESCC.CC1(C)CC(=O)CCN1SCc1ccc(F)cc1
InChIInChI=1S/C14H18FNOS.C2H6/c1-14(2)9-13(17)7-8-16(14)18-10-11-3-5-12(15)6-4-11;1-2/h3-6H,7-10H2,1-2H3;1-2H3
InChIKeySBORLXKOJHCKQM-UHFFFAOYSA-N
XLogP4.44
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;1-[(4-fluorophenyl)methylsulfanyl]-2,2-dimethylpiperidin-4-one?
The IUPAC name of ethane;1-[(4-fluorophenyl)methylsulfanyl]-2,2-dimethylpiperidin-4-one (CID 167471650) is ethane;1-[(4-fluorophenyl)methylsulfanyl]-2,2-dimethylpiperidin-4-one.
What is the SMILES notation for ethane;1-[(4-fluorophenyl)methylsulfanyl]-2,2-dimethylpiperidin-4-one?
The canonical SMILES for ethane;1-[(4-fluorophenyl)methylsulfanyl]-2,2-dimethylpiperidin-4-one is CC.CC1(C)CC(=O)CCN1SCc1ccc(F)cc1.
What is the InChIKey of ethane;1-[(4-fluorophenyl)methylsulfanyl]-2,2-dimethylpiperidin-4-one?
The InChIKey is SBORLXKOJHCKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNOS.C2H6/c1-14(2)9-13(17)7-8-16(14)18-10-11-3-5-12(15)6-4-11;1-2/h3-6H,7-10H2,1-2H3;1-2H3.
What are the key properties of ethane;1-[(4-fluorophenyl)methylsulfanyl]-2,2-dimethylpiperidin-4-one?
ethane;1-[(4-fluorophenyl)methylsulfanyl]-2,2-dimethylpiperidin-4-one has a molecular weight of 297.44 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[(4-fluorophenyl)methylsulfanyl]-2,2-dimethylpiperidin-4-one is sourced from PubChem (CID 167471650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).