1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-phenylsulfanylethanone

C15H21NOS — CID 2355289

IUPAC1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-phenylsulfanylethanone
SMILESC[C@H]1CCC[C@H](C)N1C(=O)CSc1ccccc1
InChIInChI=1S/C15H21NOS/c1-12-7-6-8-13(2)16(12)15(17)11-18-14-9-4-3-5-10-14/h3-5,9-10,12-13H,6-8,11H2,1-2H3/t12-,13-/m0/s1
InChIKeyQBMMWYHVBZEFSZ-STQMWFEESA-N
MW263.41 g/mol
LogP3.57
Rot. Bonds3

About 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-phenylsulfanylethanone

1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-phenylsulfanylethanone (PubChem CID 2355289) has the molecular formula C15H21NOS and a molecular weight of 263.41 g/mol. Its IUPAC name is 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-phenylsulfanylethanone.

Molecular Properties

Compound Name1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-phenylsulfanylethanone
PubChem CID2355289
Molecular FormulaC15H21NOS
Molecular Weight263.41 g/mol
Exact Mass263.13
IUPAC Name1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-phenylsulfanylethanone
SMILESC[C@H]1CCC[C@H](C)N1C(=O)CSc1ccccc1
InChIInChI=1S/C15H21NOS/c1-12-7-6-8-13(2)16(12)15(17)11-18-14-9-4-3-5-10-14/h3-5,9-10,12-13H,6-8,11H2,1-2H3/t12-,13-/m0/s1
InChIKeyQBMMWYHVBZEFSZ-STQMWFEESA-N
XLogP3.57
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-phenylsulfanylethanone
CID 2355287
2-(4-bromophenyl)sulfanyl-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 2351345
1-(2,6-dimethylpiperazin-1-yl)-2-phenylsulfanylethanone
CID 63909611
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3,3-diphenylpropan-1-one
CID 40599711
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone
CID 2355238
1-(2,6-dimethylpiperidin-1-yl)-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]ethanone
CID 112783039
1-(2,6-dimethylpiperidin-1-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 3149050
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]ethanone
CID 7447796
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 2408269
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-(4-methylquinolin-2-yl)sulfanylethanone
CID 863275
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 3987138
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 1071729

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-phenylsulfanylethanone?
The IUPAC name of 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-phenylsulfanylethanone (CID 2355289) is 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-phenylsulfanylethanone.
What is the SMILES notation for 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-phenylsulfanylethanone?
The canonical SMILES for 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-phenylsulfanylethanone is C[C@H]1CCC[C@H](C)N1C(=O)CSc1ccccc1.
What is the InChIKey of 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-phenylsulfanylethanone?
The InChIKey is QBMMWYHVBZEFSZ-STQMWFEESA-N. The full InChI is InChI=1S/C15H21NOS/c1-12-7-6-8-13(2)16(12)15(17)11-18-14-9-4-3-5-10-14/h3-5,9-10,12-13H,6-8,11H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-phenylsulfanylethanone?
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-phenylsulfanylethanone has a molecular weight of 263.41 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-phenylsulfanylethanone is sourced from PubChem (CID 2355289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).