2-(2,5-dimethylphenyl)sulfanyl-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone

C16H23NO2S — CID 43403143

IUPAC2-(2,5-dimethylphenyl)sulfanyl-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone
SMILESCc1ccc(C)c(SCC(=O)N2CCCC(CO)C2)c1
InChIInChI=1S/C16H23NO2S/c1-12-5-6-13(2)15(8-12)20-11-16(19)17-7-3-4-14(9-17)10-18/h5-6,8,14,18H,3-4,7,9-11H2,1-2H3
InChIKeyZEELZKAAJWABJZ-UHFFFAOYSA-N
MW293.43 g/mol
LogP2.63
Rot. Bonds4

About 2-(2,5-dimethylphenyl)sulfanyl-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone

2-(2,5-dimethylphenyl)sulfanyl-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone (PubChem CID 43403143) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)sulfanyl-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,5-dimethylphenyl)sulfanyl-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone
PubChem CID43403143
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Name2-(2,5-dimethylphenyl)sulfanyl-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone
SMILESCc1ccc(C)c(SCC(=O)N2CCCC(CO)C2)c1
InChIInChI=1S/C16H23NO2S/c1-12-5-6-13(2)15(8-12)20-11-16(19)17-7-3-4-14(9-17)10-18/h5-6,8,14,18H,3-4,7,9-11H2,1-2H3
InChIKeyZEELZKAAJWABJZ-UHFFFAOYSA-N
XLogP2.63
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-[2-(2,5-dimethylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid
CID 81120220
N-(2,5-dimethylphenyl)-3-(hydroxymethyl)piperidine-1-carboxamide
CID 84528566
1-[3-(hydroxymethyl)piperidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone
CID 43422284
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(2,5-dimethylphenyl)sulfanylethanone
CID 119624562
1-[3-(hydroxymethyl)piperidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
CID 110878423
N-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-4-methylbenzamide
CID 43403363
2-(2,5-dimethylphenyl)sulfanyl-1-(2-methylpiperidin-1-yl)ethanone
CID 112786259
methyl 1-[2-(2,5-dimethylphenyl)sulfanylacetyl]pyrrolidine-2-carboxylate
CID 43410178
2-cyclohexyl-1-[3-(hydroxymethyl)piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 110633226
(2,5-dimethylphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62370766
(E)-1-[3-(hydroxymethyl)piperidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 43422371
(3-hydroxy-4-methylphenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43589508

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)sulfanyl-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(2,5-dimethylphenyl)sulfanyl-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone (CID 43403143) is 2-(2,5-dimethylphenyl)sulfanyl-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(2,5-dimethylphenyl)sulfanyl-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(2,5-dimethylphenyl)sulfanyl-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone is Cc1ccc(C)c(SCC(=O)N2CCCC(CO)C2)c1.
What is the InChIKey of 2-(2,5-dimethylphenyl)sulfanyl-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone?
The InChIKey is ZEELZKAAJWABJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-12-5-6-13(2)15(8-12)20-11-16(19)17-7-3-4-14(9-17)10-18/h5-6,8,14,18H,3-4,7,9-11H2,1-2H3.
What are the key properties of 2-(2,5-dimethylphenyl)sulfanyl-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone?
2-(2,5-dimethylphenyl)sulfanyl-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone has a molecular weight of 293.43 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenyl)sulfanyl-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 43403143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).