(5S,6S)-1-butyl-6-phenyl-5-phenylsulfanylpiperidin-2-one

C21H25NOS — CID 95091827

IUPAC(5S,6S)-1-butyl-6-phenyl-5-phenylsulfanylpiperidin-2-one
SMILESCCCCN1C(=O)CC[C@H](Sc2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C21H25NOS/c1-2-3-16-22-20(23)15-14-19(24-18-12-8-5-9-13-18)21(22)17-10-6-4-7-11-17/h4-13,19,21H,2-3,14-16H2,1H3/t19-,21-/m0/s1
InChIKeyWHLHRHFMMSWCOI-FPOVZHCZSA-N
MW339.50 g/mol
LogP5.31
Rot. Bonds6

About (5S,6S)-1-butyl-6-phenyl-5-phenylsulfanylpiperidin-2-one

(5S,6S)-1-butyl-6-phenyl-5-phenylsulfanylpiperidin-2-one (PubChem CID 95091827) has the molecular formula C21H25NOS and a molecular weight of 339.50 g/mol. Its IUPAC name is (5S,6S)-1-butyl-6-phenyl-5-phenylsulfanylpiperidin-2-one.

Molecular Properties

Compound Name(5S,6S)-1-butyl-6-phenyl-5-phenylsulfanylpiperidin-2-one
PubChem CID95091827
Molecular FormulaC21H25NOS
Molecular Weight339.50 g/mol
Exact Mass339.17
IUPAC Name(5S,6S)-1-butyl-6-phenyl-5-phenylsulfanylpiperidin-2-one
SMILESCCCCN1C(=O)CC[C@H](Sc2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C21H25NOS/c1-2-3-16-22-20(23)15-14-19(24-18-12-8-5-9-13-18)21(22)17-10-6-4-7-11-17/h4-13,19,21H,2-3,14-16H2,1H3/t19-,21-/m0/s1
InChIKeyWHLHRHFMMSWCOI-FPOVZHCZSA-N
XLogP5.31
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.50
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(5S,6R)-1-butyl-5-(4-methylphenyl)sulfanyl-6-phenylpiperidin-2-one
CID 95091830
(2S,3S)-1-butyl-6-oxo-2-phenylpiperidine-3-carboxylate
CID 7023522
(2R,3S)-1-butyl-6-oxo-2-phenylpiperidine-3-carboxylate
CID 7094966
5-amino-1-butyl-6-(4-chlorophenyl)piperidin-2-one
CID 82193409
5-phenylsulfanyl-1-[(E)-5-tributylstannylpent-3-enyl]pyrrolidin-2-one
CID 14395195
(3R,4R)-2-butyl-3-phenyl-4-phenylsulfanylthiazetidine 1,1-dioxide
CID 10521627
1-butyl-6-cyclopropyl-3-phenylpiperazine-2,5-dione
CID 64885551
(2S,3R)-1-dodecyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
CID 99119850
5-amino-1-butyl-6-pyridin-2-ylpiperidin-2-one
CID 82193429
1-butyl-4-phenylpiperidine-2,6-dione
CID 58822038
5-amino-1-butyl-6-(2-methoxyphenyl)piperidin-2-one
CID 82193413
1-butyl-5-tert-butylpyrrolidin-2-one
CID 139951377

Frequently Asked Questions

What is the IUPAC name of (5S,6S)-1-butyl-6-phenyl-5-phenylsulfanylpiperidin-2-one?
The IUPAC name of (5S,6S)-1-butyl-6-phenyl-5-phenylsulfanylpiperidin-2-one (CID 95091827) is (5S,6S)-1-butyl-6-phenyl-5-phenylsulfanylpiperidin-2-one.
What is the SMILES notation for (5S,6S)-1-butyl-6-phenyl-5-phenylsulfanylpiperidin-2-one?
The canonical SMILES for (5S,6S)-1-butyl-6-phenyl-5-phenylsulfanylpiperidin-2-one is CCCCN1C(=O)CC[C@H](Sc2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of (5S,6S)-1-butyl-6-phenyl-5-phenylsulfanylpiperidin-2-one?
The InChIKey is WHLHRHFMMSWCOI-FPOVZHCZSA-N. The full InChI is InChI=1S/C21H25NOS/c1-2-3-16-22-20(23)15-14-19(24-18-12-8-5-9-13-18)21(22)17-10-6-4-7-11-17/h4-13,19,21H,2-3,14-16H2,1H3/t19-,21-/m0/s1.
What are the key properties of (5S,6S)-1-butyl-6-phenyl-5-phenylsulfanylpiperidin-2-one?
(5S,6S)-1-butyl-6-phenyl-5-phenylsulfanylpiperidin-2-one has a molecular weight of 339.50 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-1-butyl-6-phenyl-5-phenylsulfanylpiperidin-2-one is sourced from PubChem (CID 95091827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).