(2R,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)-1-piperidin-1-ylpropan-1-one

C21H25NO2S — CID 101089533

IUPAC(2R,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)-1-piperidin-1-ylpropan-1-one
SMILESO=C([C@H](CSc1ccccc1)[C@H](O)c1ccccc1)N1CCCCC1
InChIInChI=1S/C21H25NO2S/c23-20(17-10-4-1-5-11-17)19(16-25-18-12-6-2-7-13-18)21(24)22-14-8-3-9-15-22/h1-2,4-7,10-13,19-20,23H,3,8-9,14-16H2/t19-,20-/m1/s1
InChIKeyWICVIWPSXBEQGM-WOJBJXKFSA-N
MW355.50 g/mol
LogP4.14
Rot. Bonds6

About (2R,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)-1-piperidin-1-ylpropan-1-one

(2R,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)-1-piperidin-1-ylpropan-1-one (PubChem CID 101089533) has the molecular formula C21H25NO2S and a molecular weight of 355.50 g/mol. Its IUPAC name is (2R,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)-1-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name(2R,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)-1-piperidin-1-ylpropan-1-one
PubChem CID101089533
Molecular FormulaC21H25NO2S
Molecular Weight355.50 g/mol
Exact Mass355.16
IUPAC Name(2R,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)-1-piperidin-1-ylpropan-1-one
SMILESO=C([C@H](CSc1ccccc1)[C@H](O)c1ccccc1)N1CCCCC1
InChIInChI=1S/C21H25NO2S/c23-20(17-10-4-1-5-11-17)19(16-25-18-12-6-2-7-13-18)21(24)22-14-8-3-9-15-22/h1-2,4-7,10-13,19-20,23H,3,8-9,14-16H2/t19-,20-/m1/s1
InChIKeyWICVIWPSXBEQGM-WOJBJXKFSA-N
XLogP4.14
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.50
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-ethyl-3-hydroxy-3-phenyl-N-(thiophen-2-ylmethyl)propanamide
CID 137639123
(3R)-N-ethyl-3-hydroxy-3-phenyl-N-(thiophen-2-ylmethyl)propanamide
CID 137660680
1-[4-[(4-Fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 72041389
1-[4-[3-[2-(Benzenesulfonyl)-2-fluoro-1-hydroxyethyl]phenyl]-3,4-dimethylpiperidin-1-yl]hexan-1-one
CID 22707921
4-Fluoro-1-hydroxy-1-phenyl-4-[4-(3-phenylsulfanylpropyl)piperazin-1-yl]butan-2-one
CID 54486142
3-Hydroxy-2,2-dimethyl-3-phenyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one
CID 59447196
3-[4-[2-(4-Fluorophenyl)sulfanylethyl]piperidin-1-yl]-1-phenylpropan-1-ol
CID 142912968
(2S,3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-methyl-3-phenylpropan-1-one
CID 12099265
(2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-methyl-3-phenylpropan-1-one
CID 12964957
3-Cyclohexyl-3-hydroxy-2-phenylsulfanyl-1-piperidin-1-ylpropan-1-one
CID 14899705
(2S,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)-N,N-di(propan-2-yl)propanamide
CID 101089528
(2S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-[(R)-hydroxy(phenyl)methyl]butan-1-one
CID 101170265

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)-1-piperidin-1-ylpropan-1-one?
The IUPAC name of (2R,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)-1-piperidin-1-ylpropan-1-one (CID 101089533) is (2R,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)-1-piperidin-1-ylpropan-1-one.
What is the SMILES notation for (2R,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)-1-piperidin-1-ylpropan-1-one?
The canonical SMILES for (2R,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)-1-piperidin-1-ylpropan-1-one is O=C([C@H](CSc1ccccc1)[C@H](O)c1ccccc1)N1CCCCC1.
What is the InChIKey of (2R,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)-1-piperidin-1-ylpropan-1-one?
The InChIKey is WICVIWPSXBEQGM-WOJBJXKFSA-N. The full InChI is InChI=1S/C21H25NO2S/c23-20(17-10-4-1-5-11-17)19(16-25-18-12-6-2-7-13-18)21(24)22-14-8-3-9-15-22/h1-2,4-7,10-13,19-20,23H,3,8-9,14-16H2/t19-,20-/m1/s1.
What are the key properties of (2R,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)-1-piperidin-1-ylpropan-1-one?
(2R,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)-1-piperidin-1-ylpropan-1-one has a molecular weight of 355.50 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)-1-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 101089533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).