2-benzylsulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone

C16H23NOS — CID 4114779

IUPAC2-benzylsulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone
SMILESCC1CC(C)CN(C(=O)CSCc2ccccc2)C1
InChIInChI=1S/C16H23NOS/c1-13-8-14(2)10-17(9-13)16(18)12-19-11-15-6-4-3-5-7-15/h3-7,13-14H,8-12H2,1-2H3
InChIKeyMQWWOSKEKXNKJG-UHFFFAOYSA-N
MW277.43 g/mol
LogP3.42
Rot. Bonds4

About 2-benzylsulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone

2-benzylsulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone (PubChem CID 4114779) has the molecular formula C16H23NOS and a molecular weight of 277.43 g/mol. Its IUPAC name is 2-benzylsulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-benzylsulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone
PubChem CID4114779
Molecular FormulaC16H23NOS
Molecular Weight277.43 g/mol
Exact Mass277.15
IUPAC Name2-benzylsulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone
SMILESCC1CC(C)CN(C(=O)CSCc2ccccc2)C1
InChIInChI=1S/C16H23NOS/c1-13-8-14(2)10-17(9-13)16(18)12-19-11-15-6-4-3-5-7-15/h3-7,13-14H,8-12H2,1-2H3
InChIKeyMQWWOSKEKXNKJG-UHFFFAOYSA-N
XLogP3.42
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-chlorophenyl)methylsulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 112778818
2-benzylsulfanyl-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethanone
CID 889316
2-benzylsulfanyl-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone
CID 889317
2-benzylsulfanyl-1-(3-phenylazepan-1-yl)ethanone
CID 90608480
methyl 1-(2-benzylsulfanylacetyl)piperidine-3-carboxylate
CID 78918834
1-(3,5-dimethylpiperidin-1-yl)-2-[2-hydroxyethyl(2-phenylethyl)amino]ethanone
CID 111121802
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3,3-diphenylpropan-1-one
CID 7322462
1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-benzylsulfanylethanone
CID 71805586
3-[1-(2-benzylsulfanylacetyl)azetidin-3-yl]imidazolidine-2,4-dione
CID 121017227
2-benzylsulfanyl-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 62356079
2-benzylsulfanyl-1-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]ethanone
CID 124892125
1-(3,4-dihydroxypyrrolidin-1-yl)-2-(2-phenylethylsulfanyl)ethanone
CID 106671247

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone?
The IUPAC name of 2-benzylsulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone (CID 4114779) is 2-benzylsulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-benzylsulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-benzylsulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone is CC1CC(C)CN(C(=O)CSCc2ccccc2)C1.
What is the InChIKey of 2-benzylsulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone?
The InChIKey is MQWWOSKEKXNKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NOS/c1-13-8-14(2)10-17(9-13)16(18)12-19-11-15-6-4-3-5-7-15/h3-7,13-14H,8-12H2,1-2H3.
What are the key properties of 2-benzylsulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone?
2-benzylsulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone has a molecular weight of 277.43 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone is sourced from PubChem (CID 4114779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).