1-[(4-phenoxyphenyl)methyl]-4-sulfanylpiperidin-2-one

C18H19NO2S — CID 22292869

IUPAC1-[(4-phenoxyphenyl)methyl]-4-sulfanylpiperidin-2-one
SMILESO=C1CC(S)CCN1Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C18H19NO2S/c20-18-12-17(22)10-11-19(18)13-14-6-8-16(9-7-14)21-15-4-2-1-3-5-15/h1-9,17,22H,10-13H2
InChIKeyGUYZIVLOLZEHFW-UHFFFAOYSA-N
MW313.42 g/mol
LogP3.90
Rot. Bonds4

About 1-[(4-phenoxyphenyl)methyl]-4-sulfanylpiperidin-2-one

1-[(4-phenoxyphenyl)methyl]-4-sulfanylpiperidin-2-one (PubChem CID 22292869) has the molecular formula C18H19NO2S and a molecular weight of 313.42 g/mol. Its IUPAC name is 1-[(4-phenoxyphenyl)methyl]-4-sulfanylpiperidin-2-one.

Molecular Properties

Compound Name1-[(4-phenoxyphenyl)methyl]-4-sulfanylpiperidin-2-one
PubChem CID22292869
Molecular FormulaC18H19NO2S
Molecular Weight313.42 g/mol
Exact Mass313.11
IUPAC Name1-[(4-phenoxyphenyl)methyl]-4-sulfanylpiperidin-2-one
SMILESO=C1CC(S)CCN1Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C18H19NO2S/c20-18-12-17(22)10-11-19(18)13-14-6-8-16(9-7-14)21-15-4-2-1-3-5-15/h1-9,17,22H,10-13H2
InChIKeyGUYZIVLOLZEHFW-UHFFFAOYSA-N
XLogP3.90
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(4R)-1-[(4-phenoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 12043885
2-[(4S)-2-oxo-1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]ethanethioic S-acid
CID 87950783
1-[[4-(3-fluorophenoxy)phenyl]methyl]-4-sulfanylpyrrolidin-2-one
CID 22292890
4-(bromomethyl)-1-[(4-phenoxyphenyl)methyl]pyrrolidin-2-one
CID 168505088
1-[(4-benzylphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 22292958
(4R,5S)-5-methyl-1-[(4-phenoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 87950544
4-[4-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]phenoxy]benzamide
CID 22292875
1-[[4-(3,4-difluorophenoxy)phenyl]methyl]-4-sulfanylpyrrolidin-2-one
CID 22292884
1,4-dibenzylpiperidin-2-one
CID 57246894
1-[(4-phenoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3912866
(4aS,9aS)-2-benzyl-7-[(4-methoxyphenyl)methyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
CID 163143178
ethyl 4-[4-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]phenoxy]benzoate
CID 22293109

Frequently Asked Questions

What is the IUPAC name of 1-[(4-phenoxyphenyl)methyl]-4-sulfanylpiperidin-2-one?
The IUPAC name of 1-[(4-phenoxyphenyl)methyl]-4-sulfanylpiperidin-2-one (CID 22292869) is 1-[(4-phenoxyphenyl)methyl]-4-sulfanylpiperidin-2-one.
What is the SMILES notation for 1-[(4-phenoxyphenyl)methyl]-4-sulfanylpiperidin-2-one?
The canonical SMILES for 1-[(4-phenoxyphenyl)methyl]-4-sulfanylpiperidin-2-one is O=C1CC(S)CCN1Cc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 1-[(4-phenoxyphenyl)methyl]-4-sulfanylpiperidin-2-one?
The InChIKey is GUYZIVLOLZEHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2S/c20-18-12-17(22)10-11-19(18)13-14-6-8-16(9-7-14)21-15-4-2-1-3-5-15/h1-9,17,22H,10-13H2.
What are the key properties of 1-[(4-phenoxyphenyl)methyl]-4-sulfanylpiperidin-2-one?
1-[(4-phenoxyphenyl)methyl]-4-sulfanylpiperidin-2-one has a molecular weight of 313.42 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-phenoxyphenyl)methyl]-4-sulfanylpiperidin-2-one is sourced from PubChem (CID 22292869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).