2-(2,5-dimethylphenyl)sulfanyl-1-(2-methylpiperidin-1-yl)ethanone

C16H23NOS — CID 112786259

IUPAC2-(2,5-dimethylphenyl)sulfanyl-1-(2-methylpiperidin-1-yl)ethanone
SMILESCc1ccc(C)c(SCC(=O)N2CCCCC2C)c1
InChIInChI=1S/C16H23NOS/c1-12-7-8-13(2)15(10-12)19-11-16(18)17-9-5-4-6-14(17)3/h7-8,10,14H,4-6,9,11H2,1-3H3
InChIKeyYUGWSYDTKLYGBO-UHFFFAOYSA-N
MW277.43 g/mol
LogP3.80
Rot. Bonds3

About 2-(2,5-dimethylphenyl)sulfanyl-1-(2-methylpiperidin-1-yl)ethanone

2-(2,5-dimethylphenyl)sulfanyl-1-(2-methylpiperidin-1-yl)ethanone (PubChem CID 112786259) has the molecular formula C16H23NOS and a molecular weight of 277.43 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)sulfanyl-1-(2-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(2,5-dimethylphenyl)sulfanyl-1-(2-methylpiperidin-1-yl)ethanone
PubChem CID112786259
Molecular FormulaC16H23NOS
Molecular Weight277.43 g/mol
Exact Mass277.15
IUPAC Name2-(2,5-dimethylphenyl)sulfanyl-1-(2-methylpiperidin-1-yl)ethanone
SMILESCc1ccc(C)c(SCC(=O)N2CCCCC2C)c1
InChIInChI=1S/C16H23NOS/c1-12-7-8-13(2)15(10-12)19-11-16(18)17-9-5-4-6-14(17)3/h7-8,10,14H,4-6,9,11H2,1-3H3
InChIKeyYUGWSYDTKLYGBO-UHFFFAOYSA-N
XLogP3.80
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(2,5-dimethylphenyl)sulfanylacetyl]piperidine-2-carboxamide
CID 84840649
1-[2-(2,5-dimethylphenyl)sulfanylacetyl]-6-methylpiperidine-3-carboxylic acid
CID 122084023
2-(2,5-dimethylphenyl)sulfanyl-1-(2-pyridin-4-ylazepan-1-yl)ethanone
CID 55764276
methyl 1-[2-(2,5-dimethylphenyl)sulfanylacetyl]pyrrolidine-2-carboxylate
CID 43410178
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 2087301
(3S)-1-[2-(2,5-dimethylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid
CID 81120220
(2R)-1-[2-(2,4-dimethylphenyl)sulfanylacetyl]piperidine-2-carboxamide
CID 8809563
2-(3-ethyl-7-methylquinolin-2-yl)sulfanyl-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 857940
2-(2,5-dimethylphenyl)sulfanyl-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 43403143
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(2,5-dimethylphenyl)sulfanylethanone
CID 119624562
2-(4-methoxyphenyl)sulfanyl-1-(2-methylpiperidin-1-yl)ethanone
CID 78791464
2-(2,5-dimethylphenyl)sulfanyl-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone
CID 63763939

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)sulfanyl-1-(2-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-(2,5-dimethylphenyl)sulfanyl-1-(2-methylpiperidin-1-yl)ethanone (CID 112786259) is 2-(2,5-dimethylphenyl)sulfanyl-1-(2-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-(2,5-dimethylphenyl)sulfanyl-1-(2-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-(2,5-dimethylphenyl)sulfanyl-1-(2-methylpiperidin-1-yl)ethanone is Cc1ccc(C)c(SCC(=O)N2CCCCC2C)c1.
What is the InChIKey of 2-(2,5-dimethylphenyl)sulfanyl-1-(2-methylpiperidin-1-yl)ethanone?
The InChIKey is YUGWSYDTKLYGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NOS/c1-12-7-8-13(2)15(10-12)19-11-16(18)17-9-5-4-6-14(17)3/h7-8,10,14H,4-6,9,11H2,1-3H3.
What are the key properties of 2-(2,5-dimethylphenyl)sulfanyl-1-(2-methylpiperidin-1-yl)ethanone?
2-(2,5-dimethylphenyl)sulfanyl-1-(2-methylpiperidin-1-yl)ethanone has a molecular weight of 277.43 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenyl)sulfanyl-1-(2-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 112786259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).