2-benzylsulfanyl-1-(4-methylsulfonylpiperidin-1-yl)ethanone

C15H21NO3S2 — CID 71805676

IUPAC2-benzylsulfanyl-1-(4-methylsulfonylpiperidin-1-yl)ethanone
SMILESCS(=O)(=O)C1CCN(C(=O)CSCc2ccccc2)CC1
InChIInChI=1S/C15H21NO3S2/c1-21(18,19)14-7-9-16(10-8-14)15(17)12-20-11-13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3
InChIKeyNMEUGOFKIYISJH-UHFFFAOYSA-N
MW327.47 g/mol
LogP1.96
Rot. Bonds5

About 2-benzylsulfanyl-1-(4-methylsulfonylpiperidin-1-yl)ethanone

2-benzylsulfanyl-1-(4-methylsulfonylpiperidin-1-yl)ethanone (PubChem CID 71805676) has the molecular formula C15H21NO3S2 and a molecular weight of 327.47 g/mol. Its IUPAC name is 2-benzylsulfanyl-1-(4-methylsulfonylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-benzylsulfanyl-1-(4-methylsulfonylpiperidin-1-yl)ethanone
PubChem CID71805676
Molecular FormulaC15H21NO3S2
Molecular Weight327.47 g/mol
Exact Mass327.10
IUPAC Name2-benzylsulfanyl-1-(4-methylsulfonylpiperidin-1-yl)ethanone
SMILESCS(=O)(=O)C1CCN(C(=O)CSCc2ccccc2)CC1
InChIInChI=1S/C15H21NO3S2/c1-21(18,19)14-7-9-16(10-8-14)15(17)12-20-11-13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3
InChIKeyNMEUGOFKIYISJH-UHFFFAOYSA-N
XLogP1.96
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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2-Methyl-1-({1-[(4-methylphenyl)sulfonyl]cyclopropyl}carbonyl)piperidine
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N-cyclohexyl-N-methyl-3-[(4-methylphenyl)sulfonyl]propanamide
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2-(4-(Methylsulfonyl)phenyl)-3-propyl-1,3-thiazinan-4-one
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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-1-(4-methylsulfonylpiperidin-1-yl)ethanone?
The IUPAC name of 2-benzylsulfanyl-1-(4-methylsulfonylpiperidin-1-yl)ethanone (CID 71805676) is 2-benzylsulfanyl-1-(4-methylsulfonylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-benzylsulfanyl-1-(4-methylsulfonylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-benzylsulfanyl-1-(4-methylsulfonylpiperidin-1-yl)ethanone is CS(=O)(=O)C1CCN(C(=O)CSCc2ccccc2)CC1.
What is the InChIKey of 2-benzylsulfanyl-1-(4-methylsulfonylpiperidin-1-yl)ethanone?
The InChIKey is NMEUGOFKIYISJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S2/c1-21(18,19)14-7-9-16(10-8-14)15(17)12-20-11-13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3.
What are the key properties of 2-benzylsulfanyl-1-(4-methylsulfonylpiperidin-1-yl)ethanone?
2-benzylsulfanyl-1-(4-methylsulfonylpiperidin-1-yl)ethanone has a molecular weight of 327.47 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-1-(4-methylsulfonylpiperidin-1-yl)ethanone is sourced from PubChem (CID 71805676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).