1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-one

C14H17NO2S — CID 82486070

IUPAC1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-one
SMILESCSc1ccc(CC(=O)N2CCC(=O)CC2)cc1
InChIInChI=1S/C14H17NO2S/c1-18-13-4-2-11(3-5-13)10-14(17)15-8-6-12(16)7-9-15/h2-5H,6-10H2,1H3
InChIKeyCQLYERKZJQQEOR-UHFFFAOYSA-N
MW263.36 g/mol
LogP2.14
Rot. Bonds3

About 1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-one

1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-one (PubChem CID 82486070) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is 1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-one.

Molecular Properties

Compound Name1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-one
PubChem CID82486070
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC Name1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-one
SMILESCSc1ccc(CC(=O)N2CCC(=O)CC2)cc1
InChIInChI=1S/C14H17NO2S/c1-18-13-4-2-11(3-5-13)10-14(17)15-8-6-12(16)7-9-15/h2-5H,6-10H2,1H3
InChIKeyCQLYERKZJQQEOR-UHFFFAOYSA-N
XLogP2.14
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-methylpiperazin-1-yl)-2-(4-methylsulfanylphenyl)ethanone
CID 110771209
1-(4-ethylpiperazin-1-yl)-2-(4-methylsulfanylphenyl)ethanone
CID 110771210
methyl 4-[2-(4-methylsulfanylphenyl)acetyl]-1,4-diazepane-1-carboxylate
CID 110808896
1-[2-(4-propan-2-yloxyphenyl)acetyl]piperidin-4-one
CID 98019320
N-cyclopentyl-4-[2-(4-methylsulfanylphenyl)acetyl]piperazine-1-carboxamide
CID 110813116
1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(4-methylsulfanylphenyl)ethanone
CID 56907458
1-[2-(1-methylpyrrol-3-yl)acetyl]piperidin-4-one
CID 82472618
1-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]-2-(4-methylsulfanylphenyl)ethanone
CID 158497459
1-[2-(4-chlorophenyl)acetyl]pyrrolidin-3-one
CID 112536046
1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-one
CID 82132978
1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylsulfanylphenyl)ethanone
CID 41126506
1-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylsulfanylphenyl)ethanone
CID 41126497

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-one?
The IUPAC name of 1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-one (CID 82486070) is 1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-one.
What is the SMILES notation for 1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-one?
The canonical SMILES for 1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-one is CSc1ccc(CC(=O)N2CCC(=O)CC2)cc1.
What is the InChIKey of 1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-one?
The InChIKey is CQLYERKZJQQEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S/c1-18-13-4-2-11(3-5-13)10-14(17)15-8-6-12(16)7-9-15/h2-5H,6-10H2,1H3.
What are the key properties of 1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-one?
1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-one has a molecular weight of 263.36 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-one is sourced from PubChem (CID 82486070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).