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

C15H21NOS — CID 2355287

IUPAC1-[(2S,6R)-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+
InChIKeyQBMMWYHVBZEFSZ-BETUJISGSA-N
MW263.41 g/mol
LogP3.57
Rot. Bonds3

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

1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-phenylsulfanylethanone (PubChem CID 2355287) has the molecular formula C15H21NOS and a molecular weight of 263.41 g/mol. Its IUPAC name is 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-phenylsulfanylethanone.

Molecular Properties

Compound Name1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-phenylsulfanylethanone
PubChem CID2355287
Molecular FormulaC15H21NOS
Molecular Weight263.41 g/mol
Exact Mass263.13
IUPAC Name1-[(2S,6R)-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+
InChIKeyQBMMWYHVBZEFSZ-BETUJISGSA-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

2-(Benzenesulfonyl)-1-piperidin-1-ylethanone
CID 975540
N-cyclopentyl-3-phenylthiopropanamide
CID 875577
4-Methylphenyl 3-(4-methyl-1-piperidinyl)-3-oxopropyl sulfide
CID 900529
3-(Phenylthio)-1-(1-pyrrolidinyl)-1-propanone
CID 3316051
N-methyl-2-phenylsulfanyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide
CID 46877998
N-cyclooctyl-2-phenylsulfanylacetamide
CID 894989
N-cycloheptyl-2-(phenylsulfanyl)acetamide
CID 2915329
3-(Benzenesulfonyl)-1-(2-ethylpiperidin-1-yl)propan-1-one
CID 6459212
2-Phenylsulfanyl-1-(4-prop-2-enylpiperazin-1-yl)ethanone
CID 6468301
Acetamide, 2-(phenylthio)-N-(2,2,6,6-tetramethyl-4-piperidinyl)-
CID 894785
AC1Lgqzx
CID 875426
1-{[(4-Methylphenyl)sulfanyl]acetyl}piperidine
CID 879795

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-phenylsulfanylethanone?
The IUPAC name of 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-phenylsulfanylethanone (CID 2355287) is 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-phenylsulfanylethanone.
What is the SMILES notation for 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-phenylsulfanylethanone?
The canonical SMILES for 1-[(2S,6R)-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,6R)-2,6-dimethylpiperidin-1-yl]-2-phenylsulfanylethanone?
The InChIKey is QBMMWYHVBZEFSZ-BETUJISGSA-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+.
What are the key properties of 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-phenylsulfanylethanone?
1-[(2S,6R)-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,6R)-2,6-dimethylpiperidin-1-yl]-2-phenylsulfanylethanone is sourced from PubChem (CID 2355287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).