3-(3-ethylsulfanylpiperidin-1-yl)cyclopent-2-en-1-one

C12H19NOS — CID 130758468

IUPAC3-(3-ethylsulfanylpiperidin-1-yl)cyclopent-2-en-1-one
SMILESCCSC1CCCN(C2=CC(=O)CC2)C1
InChIInChI=1S/C12H19NOS/c1-2-15-12-4-3-7-13(9-12)10-5-6-11(14)8-10/h8,12H,2-7,9H2,1H3
InChIKeySODIFZBFYQCUNA-UHFFFAOYSA-N
MW225.36 g/mol
LogP2.45
Rot. Bonds3

About 3-(3-ethylsulfanylpiperidin-1-yl)cyclopent-2-en-1-one

3-(3-ethylsulfanylpiperidin-1-yl)cyclopent-2-en-1-one (PubChem CID 130758468) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is 3-(3-ethylsulfanylpiperidin-1-yl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name3-(3-ethylsulfanylpiperidin-1-yl)cyclopent-2-en-1-one
PubChem CID130758468
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC Name3-(3-ethylsulfanylpiperidin-1-yl)cyclopent-2-en-1-one
SMILESCCSC1CCCN(C2=CC(=O)CC2)C1
InChIInChI=1S/C12H19NOS/c1-2-15-12-4-3-7-13(9-12)10-5-6-11(14)8-10/h8,12H,2-7,9H2,1H3
InChIKeySODIFZBFYQCUNA-UHFFFAOYSA-N
XLogP2.45
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-ethylsulfanylpiperidin-1-yl)cyclopent-2-en-1-one?
The IUPAC name of 3-(3-ethylsulfanylpiperidin-1-yl)cyclopent-2-en-1-one (CID 130758468) is 3-(3-ethylsulfanylpiperidin-1-yl)cyclopent-2-en-1-one.
What is the SMILES notation for 3-(3-ethylsulfanylpiperidin-1-yl)cyclopent-2-en-1-one?
The canonical SMILES for 3-(3-ethylsulfanylpiperidin-1-yl)cyclopent-2-en-1-one is CCSC1CCCN(C2=CC(=O)CC2)C1.
What is the InChIKey of 3-(3-ethylsulfanylpiperidin-1-yl)cyclopent-2-en-1-one?
The InChIKey is SODIFZBFYQCUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS/c1-2-15-12-4-3-7-13(9-12)10-5-6-11(14)8-10/h8,12H,2-7,9H2,1H3.
What are the key properties of 3-(3-ethylsulfanylpiperidin-1-yl)cyclopent-2-en-1-one?
3-(3-ethylsulfanylpiperidin-1-yl)cyclopent-2-en-1-one has a molecular weight of 225.36 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylsulfanylpiperidin-1-yl)cyclopent-2-en-1-one is sourced from PubChem (CID 130758468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).