[2-(2-methoxyethylsulfanyl)phenyl]-(3-methylpiperidin-1-yl)methanone

C16H23NO2S — CID 2963122

IUPAC[2-(2-methoxyethylsulfanyl)phenyl]-(3-methylpiperidin-1-yl)methanone
SMILESCOCCSc1ccccc1C(=O)N1CCCC(C)C1
InChIInChI=1S/C16H23NO2S/c1-13-6-5-9-17(12-13)16(18)14-7-3-4-8-15(14)20-11-10-19-2/h3-4,7-8,13H,5-6,9-12H2,1-2H3
InChIKeySWMXCCMPUZTDOQ-UHFFFAOYSA-N
MW293.43 g/mol
LogP3.30
Rot. Bonds5

About [2-(2-methoxyethylsulfanyl)phenyl]-(3-methylpiperidin-1-yl)methanone

[2-(2-methoxyethylsulfanyl)phenyl]-(3-methylpiperidin-1-yl)methanone (PubChem CID 2963122) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is [2-(2-methoxyethylsulfanyl)phenyl]-(3-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[2-(2-methoxyethylsulfanyl)phenyl]-(3-methylpiperidin-1-yl)methanone
PubChem CID2963122
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Name[2-(2-methoxyethylsulfanyl)phenyl]-(3-methylpiperidin-1-yl)methanone
SMILESCOCCSc1ccccc1C(=O)N1CCCC(C)C1
InChIInChI=1S/C16H23NO2S/c1-13-6-5-9-17(12-13)16(18)14-7-3-4-8-15(14)20-11-10-19-2/h3-4,7-8,13H,5-6,9-12H2,1-2H3
InChIKeySWMXCCMPUZTDOQ-UHFFFAOYSA-N
XLogP3.30
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyethylsulfanyl)phenyl]-(3-methylpiperidin-1-yl)methanone?
The IUPAC name of [2-(2-methoxyethylsulfanyl)phenyl]-(3-methylpiperidin-1-yl)methanone (CID 2963122) is [2-(2-methoxyethylsulfanyl)phenyl]-(3-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [2-(2-methoxyethylsulfanyl)phenyl]-(3-methylpiperidin-1-yl)methanone?
The canonical SMILES for [2-(2-methoxyethylsulfanyl)phenyl]-(3-methylpiperidin-1-yl)methanone is COCCSc1ccccc1C(=O)N1CCCC(C)C1.
What is the InChIKey of [2-(2-methoxyethylsulfanyl)phenyl]-(3-methylpiperidin-1-yl)methanone?
The InChIKey is SWMXCCMPUZTDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-13-6-5-9-17(12-13)16(18)14-7-3-4-8-15(14)20-11-10-19-2/h3-4,7-8,13H,5-6,9-12H2,1-2H3.
What are the key properties of [2-(2-methoxyethylsulfanyl)phenyl]-(3-methylpiperidin-1-yl)methanone?
[2-(2-methoxyethylsulfanyl)phenyl]-(3-methylpiperidin-1-yl)methanone has a molecular weight of 293.43 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyethylsulfanyl)phenyl]-(3-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 2963122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).