1-(4,4-difluoropiperidin-1-yl)-2-(oxan-2-ylsulfanyl)ethanone

C12H19F2NO2S — CID 156636687

IUPAC1-(4,4-difluoropiperidin-1-yl)-2-(oxan-2-ylsulfanyl)ethanone
SMILESO=C(CSC1CCCCO1)N1CCC(F)(F)CC1
InChIInChI=1S/C12H19F2NO2S/c13-12(14)4-6-15(7-5-12)10(16)9-18-11-3-1-2-8-17-11/h11H,1-9H2
InChIKeyKEFUKWIWMWSPFM-UHFFFAOYSA-N
MW279.35 g/mol
LogP2.50
Rot. Bonds3

About 1-(4,4-difluoropiperidin-1-yl)-2-(oxan-2-ylsulfanyl)ethanone

1-(4,4-difluoropiperidin-1-yl)-2-(oxan-2-ylsulfanyl)ethanone (PubChem CID 156636687) has the molecular formula C12H19F2NO2S and a molecular weight of 279.35 g/mol. Its IUPAC name is 1-(4,4-difluoropiperidin-1-yl)-2-(oxan-2-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(4,4-difluoropiperidin-1-yl)-2-(oxan-2-ylsulfanyl)ethanone
PubChem CID156636687
Molecular FormulaC12H19F2NO2S
Molecular Weight279.35 g/mol
Exact Mass279.11
IUPAC Name1-(4,4-difluoropiperidin-1-yl)-2-(oxan-2-ylsulfanyl)ethanone
SMILESO=C(CSC1CCCCO1)N1CCC(F)(F)CC1
InChIInChI=1S/C12H19F2NO2S/c13-12(14)4-6-15(7-5-12)10(16)9-18-11-3-1-2-8-17-11/h11H,1-9H2
InChIKeyKEFUKWIWMWSPFM-UHFFFAOYSA-N
XLogP2.50
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S,6S)-7-bicyclo[4.1.0]heptanyl]-(4,4-difluoropiperidin-1-yl)methanone
CID 100633380
(2S)-2-amino-3-[(2S)-oxan-2-yl]sulfanylpropanoic acid
CID 816683
(2R)-2-amino-3-(oxan-2-ylsulfanyl)propanoic acid
CID 131631691
1-(4-hydroxy-4-methylpiperidin-1-yl)-3-(oxan-2-yl)propan-1-one
CID 80707454
2-cyclohexyl-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone
CID 71944684
2-cyclopentylsulfanyl-1-piperidin-1-ylethanone
CID 47003991
bis(4,4-difluoropiperidin-1-yl)methanone
CID 140517091
2-amino-1-(4,4-difluoropiperidin-1-yl)ethanone;propane
CID 142306583
1-(4-aminopiperidin-1-yl)-2-(oxan-2-ylmethylsulfanyl)ethanone;hydrochloride
CID 119375866
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(oxan-2-yl)ethanone;hydrochloride
CID 120805402
3-fluoro-1-(oxolane-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 115731713
2-(oxan-2-ylmethylamino)-1-piperidin-1-ylethanone
CID 54948766

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluoropiperidin-1-yl)-2-(oxan-2-ylsulfanyl)ethanone?
The IUPAC name of 1-(4,4-difluoropiperidin-1-yl)-2-(oxan-2-ylsulfanyl)ethanone (CID 156636687) is 1-(4,4-difluoropiperidin-1-yl)-2-(oxan-2-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(4,4-difluoropiperidin-1-yl)-2-(oxan-2-ylsulfanyl)ethanone?
The canonical SMILES for 1-(4,4-difluoropiperidin-1-yl)-2-(oxan-2-ylsulfanyl)ethanone is O=C(CSC1CCCCO1)N1CCC(F)(F)CC1.
What is the InChIKey of 1-(4,4-difluoropiperidin-1-yl)-2-(oxan-2-ylsulfanyl)ethanone?
The InChIKey is KEFUKWIWMWSPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2NO2S/c13-12(14)4-6-15(7-5-12)10(16)9-18-11-3-1-2-8-17-11/h11H,1-9H2.
What are the key properties of 1-(4,4-difluoropiperidin-1-yl)-2-(oxan-2-ylsulfanyl)ethanone?
1-(4,4-difluoropiperidin-1-yl)-2-(oxan-2-ylsulfanyl)ethanone has a molecular weight of 279.35 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluoropiperidin-1-yl)-2-(oxan-2-ylsulfanyl)ethanone is sourced from PubChem (CID 156636687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).