(2-fluoro-5-methylsulfanylphenyl)-piperidin-4-ylmethanone

C13H16FNOS — CID 90038265

IUPAC(2-fluoro-5-methylsulfanylphenyl)-piperidin-4-ylmethanone
SMILESCSc1ccc(F)c(C(=O)C2CCNCC2)c1
InChIInChI=1S/C13H16FNOS/c1-17-10-2-3-12(14)11(8-10)13(16)9-4-6-15-7-5-9/h2-3,8-9,15H,4-7H2,1H3
InChIKeyJAYNLYKRZRAEOJ-UHFFFAOYSA-N
MW253.34 g/mol
LogP2.73
Rot. Bonds3

About (2-fluoro-5-methylsulfanylphenyl)-piperidin-4-ylmethanone

(2-fluoro-5-methylsulfanylphenyl)-piperidin-4-ylmethanone (PubChem CID 90038265) has the molecular formula C13H16FNOS and a molecular weight of 253.34 g/mol. Its IUPAC name is (2-fluoro-5-methylsulfanylphenyl)-piperidin-4-ylmethanone.

Molecular Properties

Compound Name(2-fluoro-5-methylsulfanylphenyl)-piperidin-4-ylmethanone
PubChem CID90038265
Molecular FormulaC13H16FNOS
Molecular Weight253.34 g/mol
Exact Mass253.09
IUPAC Name(2-fluoro-5-methylsulfanylphenyl)-piperidin-4-ylmethanone
SMILESCSc1ccc(F)c(C(=O)C2CCNCC2)c1
InChIInChI=1S/C13H16FNOS/c1-17-10-2-3-12(14)11(8-10)13(16)9-4-6-15-7-5-9/h2-3,8-9,15H,4-7H2,1H3
InChIKeyJAYNLYKRZRAEOJ-UHFFFAOYSA-N
XLogP2.73
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-fluoro-5-methylsulfanylphenyl)-piperidin-4-ylmethanone?
The IUPAC name of (2-fluoro-5-methylsulfanylphenyl)-piperidin-4-ylmethanone (CID 90038265) is (2-fluoro-5-methylsulfanylphenyl)-piperidin-4-ylmethanone.
What is the SMILES notation for (2-fluoro-5-methylsulfanylphenyl)-piperidin-4-ylmethanone?
The canonical SMILES for (2-fluoro-5-methylsulfanylphenyl)-piperidin-4-ylmethanone is CSc1ccc(F)c(C(=O)C2CCNCC2)c1.
What is the InChIKey of (2-fluoro-5-methylsulfanylphenyl)-piperidin-4-ylmethanone?
The InChIKey is JAYNLYKRZRAEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNOS/c1-17-10-2-3-12(14)11(8-10)13(16)9-4-6-15-7-5-9/h2-3,8-9,15H,4-7H2,1H3.
What are the key properties of (2-fluoro-5-methylsulfanylphenyl)-piperidin-4-ylmethanone?
(2-fluoro-5-methylsulfanylphenyl)-piperidin-4-ylmethanone has a molecular weight of 253.34 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-5-methylsulfanylphenyl)-piperidin-4-ylmethanone is sourced from PubChem (CID 90038265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).