1-(2-methylsulfanylphenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone

C15H21NO3S2 — CID 115784266

IUPAC1-(2-methylsulfanylphenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone
SMILESCSc1ccccc1C(=O)CC1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C15H21NO3S2/c1-20-15-8-4-3-7-13(15)14(17)10-12-6-5-9-16(11-12)21(2,18)19/h3-4,7-8,12H,5-6,9-11H2,1-2H3
InChIKeyQJJAOGVTDHKTJN-UHFFFAOYSA-N
MW327.47 g/mol
LogP2.65
Rot. Bonds5

About 1-(2-methylsulfanylphenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone

1-(2-methylsulfanylphenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone (PubChem CID 115784266) has the molecular formula C15H21NO3S2 and a molecular weight of 327.47 g/mol. Its IUPAC name is 1-(2-methylsulfanylphenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone.

Molecular Properties

Compound Name1-(2-methylsulfanylphenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone
PubChem CID115784266
Molecular FormulaC15H21NO3S2
Molecular Weight327.47 g/mol
Exact Mass327.10
IUPAC Name1-(2-methylsulfanylphenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone
SMILESCSc1ccccc1C(=O)CC1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C15H21NO3S2/c1-20-15-8-4-3-7-13(15)14(17)10-12-6-5-9-16(11-12)21(2,18)19/h3-4,7-8,12H,5-6,9-11H2,1-2H3
InChIKeyQJJAOGVTDHKTJN-UHFFFAOYSA-N
XLogP2.65
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 ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-methyl-3-pyridinyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone
CID 105116188
1-(2,5-dichlorothiophen-3-yl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone
CID 107967700
1-(4-aminophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone
CID 116548748
methyl 2-(1-methylsulfonylpiperidin-3-yl)acetate
CID 106942546
[3-(aminomethyl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 79217119
1-(5-ethylthiophen-2-yl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone
CID 115784268
1-(1-methylsulfonylpiperidin-3-yl)-3-phenylsulfanylpropan-2-ol
CID 79609797
2-(1-methylsulfonylpiperidin-3-yl)-1-phenylethanamine
CID 79610284
1-(4-chlorophenyl)-3-(1-methylsulfonylpiperidin-3-yl)propan-2-one
CID 79611252
4-(1-methylsulfonylpiperidin-3-yl)-2-phenylbutan-1-amine
CID 81011290
2-(2-fluorophenyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine
CID 79613090
3-amino-3-methyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-one
CID 116560110

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfanylphenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone?
The IUPAC name of 1-(2-methylsulfanylphenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone (CID 115784266) is 1-(2-methylsulfanylphenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone.
What is the SMILES notation for 1-(2-methylsulfanylphenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone?
The canonical SMILES for 1-(2-methylsulfanylphenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone is CSc1ccccc1C(=O)CC1CCCN(S(C)(=O)=O)C1.
What is the InChIKey of 1-(2-methylsulfanylphenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone?
The InChIKey is QJJAOGVTDHKTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S2/c1-20-15-8-4-3-7-13(15)14(17)10-12-6-5-9-16(11-12)21(2,18)19/h3-4,7-8,12H,5-6,9-11H2,1-2H3.
What are the key properties of 1-(2-methylsulfanylphenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone?
1-(2-methylsulfanylphenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone has a molecular weight of 327.47 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfanylphenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone is sourced from PubChem (CID 115784266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).