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

C17H24FNOS — CID 45187930

IUPAC1-[3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-3-methylsulfanylpropan-1-one
SMILESCSCCC(=O)N1CCCC(CCc2ccccc2F)C1
InChIInChI=1S/C17H24FNOS/c1-21-12-10-17(20)19-11-4-5-14(13-19)8-9-15-6-2-3-7-16(15)18/h2-3,6-7,14H,4-5,8-13H2,1H3
InChIKeyMCENCXQNSQSKID-UHFFFAOYSA-N
MW309.45 g/mol
LogP3.75
Rot. Bonds6

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

1-[3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-3-methylsulfanylpropan-1-one (PubChem CID 45187930) has the molecular formula C17H24FNOS and a molecular weight of 309.45 g/mol. Its IUPAC name is 1-[3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-3-methylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-[3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-3-methylsulfanylpropan-1-one
PubChem CID45187930
Molecular FormulaC17H24FNOS
Molecular Weight309.45 g/mol
Exact Mass309.16
IUPAC Name1-[3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-3-methylsulfanylpropan-1-one
SMILESCSCCC(=O)N1CCCC(CCc2ccccc2F)C1
InChIInChI=1S/C17H24FNOS/c1-21-12-10-17(20)19-11-4-5-14(13-19)8-9-15-6-2-3-7-16(15)18/h2-3,6-7,14H,4-5,8-13H2,1H3
InChIKeyMCENCXQNSQSKID-UHFFFAOYSA-N
XLogP3.75
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-3-methylsulfanylpropan-1-one?
The IUPAC name of 1-[3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-3-methylsulfanylpropan-1-one (CID 45187930) is 1-[3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-3-methylsulfanylpropan-1-one.
What is the SMILES notation for 1-[3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-3-methylsulfanylpropan-1-one?
The canonical SMILES for 1-[3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-3-methylsulfanylpropan-1-one is CSCCC(=O)N1CCCC(CCc2ccccc2F)C1.
What is the InChIKey of 1-[3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-3-methylsulfanylpropan-1-one?
The InChIKey is MCENCXQNSQSKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FNOS/c1-21-12-10-17(20)19-11-4-5-14(13-19)8-9-15-6-2-3-7-16(15)18/h2-3,6-7,14H,4-5,8-13H2,1H3.
What are the key properties of 1-[3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-3-methylsulfanylpropan-1-one?
1-[3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-3-methylsulfanylpropan-1-one has a molecular weight of 309.45 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-3-methylsulfanylpropan-1-one is sourced from PubChem (CID 45187930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).