2-phenylsulfanyl-1-(3-propoxypiperidin-1-yl)ethanone

C16H23NO2S — CID 91786439

IUPAC2-phenylsulfanyl-1-(3-propoxypiperidin-1-yl)ethanone
SMILESCCCOC1CCCN(C(=O)CSc2ccccc2)C1
InChIInChI=1S/C16H23NO2S/c1-2-11-19-14-7-6-10-17(12-14)16(18)13-20-15-8-4-3-5-9-15/h3-5,8-9,14H,2,6-7,10-13H2,1H3
InChIKeyULBCBFGJLYELGV-UHFFFAOYSA-N
MW293.43 g/mol
LogP3.20
Rot. Bonds6

About 2-phenylsulfanyl-1-(3-propoxypiperidin-1-yl)ethanone

2-phenylsulfanyl-1-(3-propoxypiperidin-1-yl)ethanone (PubChem CID 91786439) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is 2-phenylsulfanyl-1-(3-propoxypiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-phenylsulfanyl-1-(3-propoxypiperidin-1-yl)ethanone
PubChem CID91786439
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Name2-phenylsulfanyl-1-(3-propoxypiperidin-1-yl)ethanone
SMILESCCCOC1CCCN(C(=O)CSc2ccccc2)C1
InChIInChI=1S/C16H23NO2S/c1-2-11-19-14-7-6-10-17(12-14)16(18)13-20-15-8-4-3-5-9-15/h3-5,8-9,14H,2,6-7,10-13H2,1H3
InChIKeyULBCBFGJLYELGV-UHFFFAOYSA-N
XLogP3.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-phenylsulfanyl-1-[(3S)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethanone
CID 96580927
2-phenylsulfanyl-1-[(3R)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethanone
CID 96580928
1-[3-(2-phenoxyethoxy)piperidin-1-yl]propan-1-one
CID 42844214
(2S)-2-phenyl-2-[(3R)-3-propoxypiperidin-1-yl]acetamide
CID 94215510
1-(2-phenylsulfanylacetyl)piperidine-3-sulfonamide
CID 79001409
2,2-dimethyl-4-oxo-4-(3-propoxypiperidin-1-yl)butanoic acid
CID 65299943
(3R)-N-[(3-methylsulfanylphenyl)methyl]-3-propoxypiperidine-1-carboxamide
CID 126439091
N-ethyl-3-propoxypiperidine-1-carboxamide
CID 115595374
3-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-(3-propoxypiperidin-1-yl)propan-1-one
CID 70763009
1-[3-(2-ethoxyethoxy)piperidin-1-yl]-3-phenylpropan-1-one
CID 46028730
(4-chlorophenyl)-(3-propoxypiperidin-1-yl)methanone
CID 46029094
(4-bromophenyl)-(3-propoxypiperidin-1-yl)methanone
CID 46029100

Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanyl-1-(3-propoxypiperidin-1-yl)ethanone?
The IUPAC name of 2-phenylsulfanyl-1-(3-propoxypiperidin-1-yl)ethanone (CID 91786439) is 2-phenylsulfanyl-1-(3-propoxypiperidin-1-yl)ethanone.
What is the SMILES notation for 2-phenylsulfanyl-1-(3-propoxypiperidin-1-yl)ethanone?
The canonical SMILES for 2-phenylsulfanyl-1-(3-propoxypiperidin-1-yl)ethanone is CCCOC1CCCN(C(=O)CSc2ccccc2)C1.
What is the InChIKey of 2-phenylsulfanyl-1-(3-propoxypiperidin-1-yl)ethanone?
The InChIKey is ULBCBFGJLYELGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-2-11-19-14-7-6-10-17(12-14)16(18)13-20-15-8-4-3-5-9-15/h3-5,8-9,14H,2,6-7,10-13H2,1H3.
What are the key properties of 2-phenylsulfanyl-1-(3-propoxypiperidin-1-yl)ethanone?
2-phenylsulfanyl-1-(3-propoxypiperidin-1-yl)ethanone has a molecular weight of 293.43 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanyl-1-(3-propoxypiperidin-1-yl)ethanone is sourced from PubChem (CID 91786439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).