2-phenylsulfanyl-1-piperidin-1-ylethanone

C13H17NOS — CID 875426

IUPAC2-phenylsulfanyl-1-piperidin-1-ylethanone
SMILESO=C(CSc1ccccc1)N1CCCCC1
InChIInChI=1S/C13H17NOS/c15-13(14-9-5-2-6-10-14)11-16-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2
InChIKeyAALJCIWZQJATKD-UHFFFAOYSA-N
MW235.35 g/mol
LogP2.79
Rot. Bonds3

About 2-phenylsulfanyl-1-piperidin-1-ylethanone

2-phenylsulfanyl-1-piperidin-1-ylethanone (PubChem CID 875426) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is 2-phenylsulfanyl-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-phenylsulfanyl-1-piperidin-1-ylethanone
PubChem CID875426
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC Name2-phenylsulfanyl-1-piperidin-1-ylethanone
SMILESO=C(CSc1ccccc1)N1CCCCC1
InChIInChI=1S/C13H17NOS/c15-13(14-9-5-2-6-10-14)11-16-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2
InChIKeyAALJCIWZQJATKD-UHFFFAOYSA-N
XLogP2.79
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanyl-1-piperidin-1-ylethanone?
The IUPAC name of 2-phenylsulfanyl-1-piperidin-1-ylethanone (CID 875426) is 2-phenylsulfanyl-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-phenylsulfanyl-1-piperidin-1-ylethanone?
The canonical SMILES for 2-phenylsulfanyl-1-piperidin-1-ylethanone is O=C(CSc1ccccc1)N1CCCCC1.
What is the InChIKey of 2-phenylsulfanyl-1-piperidin-1-ylethanone?
The InChIKey is AALJCIWZQJATKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS/c15-13(14-9-5-2-6-10-14)11-16-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2.
What are the key properties of 2-phenylsulfanyl-1-piperidin-1-ylethanone?
2-phenylsulfanyl-1-piperidin-1-ylethanone has a molecular weight of 235.35 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanyl-1-piperidin-1-ylethanone is sourced from PubChem (CID 875426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).