(5S,6R)-1-butyl-5-(4-methylphenyl)sulfanyl-6-phenylpiperidin-2-one

C22H27NOS — CID 95091830

IUPAC(5S,6R)-1-butyl-5-(4-methylphenyl)sulfanyl-6-phenylpiperidin-2-one
SMILESCCCCN1C(=O)CC[C@H](Sc2ccc(C)cc2)[C@H]1c1ccccc1
InChIInChI=1S/C22H27NOS/c1-3-4-16-23-21(24)15-14-20(22(23)18-8-6-5-7-9-18)25-19-12-10-17(2)11-13-19/h5-13,20,22H,3-4,14-16H2,1-2H3/t20-,22+/m0/s1
InChIKeyBJNJORPGGUCFBV-RBBKRZOGSA-N
MW353.53 g/mol
LogP5.62
Rot. Bonds6

About (5S,6R)-1-butyl-5-(4-methylphenyl)sulfanyl-6-phenylpiperidin-2-one

(5S,6R)-1-butyl-5-(4-methylphenyl)sulfanyl-6-phenylpiperidin-2-one (PubChem CID 95091830) has the molecular formula C22H27NOS and a molecular weight of 353.53 g/mol. Its IUPAC name is (5S,6R)-1-butyl-5-(4-methylphenyl)sulfanyl-6-phenylpiperidin-2-one.

Molecular Properties

Compound Name(5S,6R)-1-butyl-5-(4-methylphenyl)sulfanyl-6-phenylpiperidin-2-one
PubChem CID95091830
Molecular FormulaC22H27NOS
Molecular Weight353.53 g/mol
Exact Mass353.18
IUPAC Name(5S,6R)-1-butyl-5-(4-methylphenyl)sulfanyl-6-phenylpiperidin-2-one
SMILESCCCCN1C(=O)CC[C@H](Sc2ccc(C)cc2)[C@H]1c1ccccc1
InChIInChI=1S/C22H27NOS/c1-3-4-16-23-21(24)15-14-20(22(23)18-8-6-5-7-9-18)25-19-12-10-17(2)11-13-19/h5-13,20,22H,3-4,14-16H2,1-2H3/t20-,22+/m0/s1
InChIKeyBJNJORPGGUCFBV-RBBKRZOGSA-N
XLogP5.62
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.53
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(5S,6S)-1-butyl-6-phenyl-5-phenylsulfanylpiperidin-2-one
CID 95091827
(2R,3S)-1-butyl-6-oxo-2-phenylpiperidine-3-carboxylate
CID 7094966
(2S,3S)-1-butyl-6-oxo-2-phenylpiperidine-3-carboxylate
CID 7023522
(4R,5S)-4-(4-methylphenyl)sulfanyl-5-phenyloxolan-2-one
CID 10708196
(2S,3R)-1-dodecyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
CID 99119850
5-amino-1-butyl-6-(4-chlorophenyl)piperidin-2-one
CID 82193409
1-butyl-4-phenylpiperidine-2,6-dione
CID 58822038
5-amino-1-butyl-6-pyridin-2-ylpiperidin-2-one
CID 82193429
5-phenylsulfanyl-1-[(E)-5-tributylstannylpent-3-enyl]pyrrolidin-2-one
CID 14395195
5-amino-1-butyl-6-(2-methoxyphenyl)piperidin-2-one
CID 82193413
(3R,4R)-2-butyl-3-phenyl-4-phenylsulfanylthiazetidine 1,1-dioxide
CID 10521627
(2S,3S)-1-butyl-2,3-diphenylaziridine
CID 102330733

Frequently Asked Questions

What is the IUPAC name of (5S,6R)-1-butyl-5-(4-methylphenyl)sulfanyl-6-phenylpiperidin-2-one?
The IUPAC name of (5S,6R)-1-butyl-5-(4-methylphenyl)sulfanyl-6-phenylpiperidin-2-one (CID 95091830) is (5S,6R)-1-butyl-5-(4-methylphenyl)sulfanyl-6-phenylpiperidin-2-one.
What is the SMILES notation for (5S,6R)-1-butyl-5-(4-methylphenyl)sulfanyl-6-phenylpiperidin-2-one?
The canonical SMILES for (5S,6R)-1-butyl-5-(4-methylphenyl)sulfanyl-6-phenylpiperidin-2-one is CCCCN1C(=O)CC[C@H](Sc2ccc(C)cc2)[C@H]1c1ccccc1.
What is the InChIKey of (5S,6R)-1-butyl-5-(4-methylphenyl)sulfanyl-6-phenylpiperidin-2-one?
The InChIKey is BJNJORPGGUCFBV-RBBKRZOGSA-N. The full InChI is InChI=1S/C22H27NOS/c1-3-4-16-23-21(24)15-14-20(22(23)18-8-6-5-7-9-18)25-19-12-10-17(2)11-13-19/h5-13,20,22H,3-4,14-16H2,1-2H3/t20-,22+/m0/s1.
What are the key properties of (5S,6R)-1-butyl-5-(4-methylphenyl)sulfanyl-6-phenylpiperidin-2-one?
(5S,6R)-1-butyl-5-(4-methylphenyl)sulfanyl-6-phenylpiperidin-2-one has a molecular weight of 353.53 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-1-butyl-5-(4-methylphenyl)sulfanyl-6-phenylpiperidin-2-one is sourced from PubChem (CID 95091830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).