2-phenylsulfanyl-1-(4-pyrrol-1-ylpiperidin-1-yl)ethanone

C17H20N2OS — CID 2822717

IUPAC2-phenylsulfanyl-1-(4-pyrrol-1-ylpiperidin-1-yl)ethanone
SMILESO=C(CSc1ccccc1)N1CCC(n2cccc2)CC1
InChIInChI=1S/C17H20N2OS/c20-17(14-21-16-6-2-1-3-7-16)19-12-8-15(9-13-19)18-10-4-5-11-18/h1-7,10-11,15H,8-9,12-14H2
InChIKeyPLPBOIWVLDBLOW-UHFFFAOYSA-N
MW300.43 g/mol
LogP3.44
Rot. Bonds4

About 2-phenylsulfanyl-1-(4-pyrrol-1-ylpiperidin-1-yl)ethanone

2-phenylsulfanyl-1-(4-pyrrol-1-ylpiperidin-1-yl)ethanone (PubChem CID 2822717) has the molecular formula C17H20N2OS and a molecular weight of 300.43 g/mol. Its IUPAC name is 2-phenylsulfanyl-1-(4-pyrrol-1-ylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-phenylsulfanyl-1-(4-pyrrol-1-ylpiperidin-1-yl)ethanone
PubChem CID2822717
Molecular FormulaC17H20N2OS
Molecular Weight300.43 g/mol
Exact Mass300.13
IUPAC Name2-phenylsulfanyl-1-(4-pyrrol-1-ylpiperidin-1-yl)ethanone
SMILESO=C(CSc1ccccc1)N1CCC(n2cccc2)CC1
InChIInChI=1S/C17H20N2OS/c20-17(14-21-16-6-2-1-3-7-16)19-12-8-15(9-13-19)18-10-4-5-11-18/h1-7,10-11,15H,8-9,12-14H2
InChIKeyPLPBOIWVLDBLOW-UHFFFAOYSA-N
XLogP3.44
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanyl-1-(4-pyrrol-1-ylpiperidin-1-yl)ethanone?
The IUPAC name of 2-phenylsulfanyl-1-(4-pyrrol-1-ylpiperidin-1-yl)ethanone (CID 2822717) is 2-phenylsulfanyl-1-(4-pyrrol-1-ylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-phenylsulfanyl-1-(4-pyrrol-1-ylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-phenylsulfanyl-1-(4-pyrrol-1-ylpiperidin-1-yl)ethanone is O=C(CSc1ccccc1)N1CCC(n2cccc2)CC1.
What is the InChIKey of 2-phenylsulfanyl-1-(4-pyrrol-1-ylpiperidin-1-yl)ethanone?
The InChIKey is PLPBOIWVLDBLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2OS/c20-17(14-21-16-6-2-1-3-7-16)19-12-8-15(9-13-19)18-10-4-5-11-18/h1-7,10-11,15H,8-9,12-14H2.
What are the key properties of 2-phenylsulfanyl-1-(4-pyrrol-1-ylpiperidin-1-yl)ethanone?
2-phenylsulfanyl-1-(4-pyrrol-1-ylpiperidin-1-yl)ethanone has a molecular weight of 300.43 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanyl-1-(4-pyrrol-1-ylpiperidin-1-yl)ethanone is sourced from PubChem (CID 2822717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).