1-[3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]-2-methylsulfanylethanone

C16H22FNOS — CID 45180906

IUPAC1-[3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]-2-methylsulfanylethanone
SMILESCSCC(=O)N1CCCC(CCc2cccc(F)c2)C1
InChIInChI=1S/C16H22FNOS/c1-20-12-16(19)18-9-3-5-14(11-18)8-7-13-4-2-6-15(17)10-13/h2,4,6,10,14H,3,5,7-9,11-12H2,1H3
InChIKeyIXTNXGZKNVLMFS-UHFFFAOYSA-N
MW295.42 g/mol
LogP3.36
Rot. Bonds5

About 1-[3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]-2-methylsulfanylethanone

1-[3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]-2-methylsulfanylethanone (PubChem CID 45180906) has the molecular formula C16H22FNOS and a molecular weight of 295.42 g/mol. Its IUPAC name is 1-[3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]-2-methylsulfanylethanone.

Molecular Properties

Compound Name1-[3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]-2-methylsulfanylethanone
PubChem CID45180906
Molecular FormulaC16H22FNOS
Molecular Weight295.42 g/mol
Exact Mass295.14
IUPAC Name1-[3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]-2-methylsulfanylethanone
SMILESCSCC(=O)N1CCCC(CCc2cccc(F)c2)C1
InChIInChI=1S/C16H22FNOS/c1-20-12-16(19)18-9-3-5-14(11-18)8-7-13-4-2-6-15(17)10-13/h2,4,6,10,14H,3,5,7-9,11-12H2,1H3
InChIKeyIXTNXGZKNVLMFS-UHFFFAOYSA-N
XLogP3.36
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]-2-methylsulfanylethanone?
The IUPAC name of 1-[3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]-2-methylsulfanylethanone (CID 45180906) is 1-[3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]-2-methylsulfanylethanone.
What is the SMILES notation for 1-[3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]-2-methylsulfanylethanone?
The canonical SMILES for 1-[3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]-2-methylsulfanylethanone is CSCC(=O)N1CCCC(CCc2cccc(F)c2)C1.
What is the InChIKey of 1-[3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]-2-methylsulfanylethanone?
The InChIKey is IXTNXGZKNVLMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNOS/c1-20-12-16(19)18-9-3-5-14(11-18)8-7-13-4-2-6-15(17)10-13/h2,4,6,10,14H,3,5,7-9,11-12H2,1H3.
What are the key properties of 1-[3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]-2-methylsulfanylethanone?
1-[3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]-2-methylsulfanylethanone has a molecular weight of 295.42 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]-2-methylsulfanylethanone is sourced from PubChem (CID 45180906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).