1-[(3S)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]-2-methylsulfanylethanone

C17H25NOS — CID 25386216

IUPAC1-[(3S)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]-2-methylsulfanylethanone
SMILESCSCC(=O)N1CCC[C@H](CCc2ccccc2C)C1
InChIInChI=1S/C17H25NOS/c1-14-6-3-4-8-16(14)10-9-15-7-5-11-18(12-15)17(19)13-20-2/h3-4,6,8,15H,5,7,9-13H2,1-2H3/t15-/m1/s1
InChIKeyBFFVZUBMXDIQSX-OAHLLOKOSA-N
MW291.46 g/mol
LogP3.53
Rot. Bonds5

About 1-[(3S)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]-2-methylsulfanylethanone

1-[(3S)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]-2-methylsulfanylethanone (PubChem CID 25386216) has the molecular formula C17H25NOS and a molecular weight of 291.46 g/mol. Its IUPAC name is 1-[(3S)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]-2-methylsulfanylethanone.

Molecular Properties

Compound Name1-[(3S)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]-2-methylsulfanylethanone
PubChem CID25386216
Molecular FormulaC17H25NOS
Molecular Weight291.46 g/mol
Exact Mass291.17
IUPAC Name1-[(3S)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]-2-methylsulfanylethanone
SMILESCSCC(=O)N1CCC[C@H](CCc2ccccc2C)C1
InChIInChI=1S/C17H25NOS/c1-14-6-3-4-8-16(14)10-9-15-7-5-11-18(12-15)17(19)13-20-2/h3-4,6,8,15H,5,7,9-13H2,1-2H3/t15-/m1/s1
InChIKeyBFFVZUBMXDIQSX-OAHLLOKOSA-N
XLogP3.53
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-cyclopropyl-1-[(3R)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]ethanone
CID 26390637
N-[2-[3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]-2-oxoethyl]methanesulfonamide
CID 56878402
(1-methylcyclopropyl)-[(3R)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]methanone
CID 25458378
1-[3-(2-bromoethyl)piperidin-1-yl]-3-(2-methylphenyl)propan-1-one
CID 80668955
[(3S)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]-pyridin-4-ylmethanone
CID 42361597
3-[2-[3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-1,3-oxazolidin-2-one
CID 45253107
6-methyl-5-[2-[(3S)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione
CID 95545178
1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-methylsulfanylethanone
CID 45237227
3-(2-methylimidazol-1-yl)-1-[3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]propan-1-one
CID 45208694
[(3R)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 26407024
(3-hydroxy-4-methylphenyl)-[(3S)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]methanone
CID 95555458
[(3R)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 29028808

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]-2-methylsulfanylethanone?
The IUPAC name of 1-[(3S)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]-2-methylsulfanylethanone (CID 25386216) is 1-[(3S)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]-2-methylsulfanylethanone.
What is the SMILES notation for 1-[(3S)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]-2-methylsulfanylethanone?
The canonical SMILES for 1-[(3S)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]-2-methylsulfanylethanone is CSCC(=O)N1CCC[C@H](CCc2ccccc2C)C1.
What is the InChIKey of 1-[(3S)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]-2-methylsulfanylethanone?
The InChIKey is BFFVZUBMXDIQSX-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H25NOS/c1-14-6-3-4-8-16(14)10-9-15-7-5-11-18(12-15)17(19)13-20-2/h3-4,6,8,15H,5,7,9-13H2,1-2H3/t15-/m1/s1.
What are the key properties of 1-[(3S)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]-2-methylsulfanylethanone?
1-[(3S)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]-2-methylsulfanylethanone has a molecular weight of 291.46 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]-2-methylsulfanylethanone is sourced from PubChem (CID 25386216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).