2-[(4-fluorophenyl)methylsulfanyl]-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone

C15H20FNO2S — CID 43422354

IUPAC2-[(4-fluorophenyl)methylsulfanyl]-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone
SMILESO=C(CSCc1ccc(F)cc1)N1CCCC(CO)C1
InChIInChI=1S/C15H20FNO2S/c16-14-5-3-12(4-6-14)10-20-11-15(19)17-7-1-2-13(8-17)9-18/h3-6,13,18H,1-2,7-11H2
InChIKeyISXQLLYKARXRLR-UHFFFAOYSA-N
MW297.39 g/mol
LogP2.29
Rot. Bonds5

About 2-[(4-fluorophenyl)methylsulfanyl]-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone

2-[(4-fluorophenyl)methylsulfanyl]-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone (PubChem CID 43422354) has the molecular formula C15H20FNO2S and a molecular weight of 297.39 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfanyl]-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfanyl]-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone
PubChem CID43422354
Molecular FormulaC15H20FNO2S
Molecular Weight297.39 g/mol
Exact Mass297.12
IUPAC Name2-[(4-fluorophenyl)methylsulfanyl]-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone
SMILESO=C(CSCc1ccc(F)cc1)N1CCCC(CO)C1
InChIInChI=1S/C15H20FNO2S/c16-14-5-3-12(4-6-14)10-20-11-15(19)17-7-1-2-13(8-17)9-18/h3-6,13,18H,1-2,7-11H2
InChIKeyISXQLLYKARXRLR-UHFFFAOYSA-N
XLogP2.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone (CID 43422354) is 2-[(4-fluorophenyl)methylsulfanyl]-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfanyl]-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfanyl]-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone is O=C(CSCc1ccc(F)cc1)N1CCCC(CO)C1.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfanyl]-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone?
The InChIKey is ISXQLLYKARXRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO2S/c16-14-5-3-12(4-6-14)10-20-11-15(19)17-7-1-2-13(8-17)9-18/h3-6,13,18H,1-2,7-11H2.
What are the key properties of 2-[(4-fluorophenyl)methylsulfanyl]-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone?
2-[(4-fluorophenyl)methylsulfanyl]-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone has a molecular weight of 297.39 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfanyl]-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 43422354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).