2-(2,5-dimethylphenyl)sulfanyl-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone

C15H21NO2S — CID 103727076

IUPAC2-(2,5-dimethylphenyl)sulfanyl-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
SMILESCc1ccc(C)c(SCC(=O)N2CCC(C)(O)C2)c1
InChIInChI=1S/C15H21NO2S/c1-11-4-5-12(2)13(8-11)19-9-14(17)16-7-6-15(3,18)10-16/h4-5,8,18H,6-7,9-10H2,1-3H3
InChIKeyKBWAAAFHTGOQOG-UHFFFAOYSA-N
MW279.41 g/mol
LogP2.38
Rot. Bonds3

About 2-(2,5-dimethylphenyl)sulfanyl-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone

2-(2,5-dimethylphenyl)sulfanyl-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone (PubChem CID 103727076) has the molecular formula C15H21NO2S and a molecular weight of 279.41 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)sulfanyl-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(2,5-dimethylphenyl)sulfanyl-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
PubChem CID103727076
Molecular FormulaC15H21NO2S
Molecular Weight279.41 g/mol
Exact Mass279.13
IUPAC Name2-(2,5-dimethylphenyl)sulfanyl-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
SMILESCc1ccc(C)c(SCC(=O)N2CCC(C)(O)C2)c1
InChIInChI=1S/C15H21NO2S/c1-11-4-5-12(2)13(8-11)19-9-14(17)16-7-6-15(3,18)10-16/h4-5,8,18H,6-7,9-10H2,1-3H3
InChIKeyKBWAAAFHTGOQOG-UHFFFAOYSA-N
XLogP2.38
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-[2-(2,5-dimethylphenyl)sulfanylacetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174371
2-(2,5-dichlorophenyl)sulfanyl-1-(3-hydroxy-3-methylpiperidin-1-yl)ethanone
CID 115875001
2-(2,5-dimethylphenyl)-1-(4-hydroxy-4-methylpiperidin-1-yl)ethanone
CID 80707439
1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-(3-methylphenyl)propan-1-one
CID 103727453
(3S)-1-[2-(2,5-dimethylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid
CID 81120220
2-(2,5-dimethylphenyl)sulfanyl-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 43403143
1-(4-hydroxy-4-methylazepan-1-yl)-2-(4-methylphenyl)sulfanylethanone
CID 107406374
4-hydroxy-1-[2-(2-methylphenyl)sulfanylacetyl]piperidine-4-carboxylic acid
CID 119250894
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(2,5-dimethylphenyl)sulfanylethanone
CID 119624562
2-(2-amino-5-methylphenyl)sulfanyl-1-(azepan-1-yl)ethanone
CID 79142739
2-[(4-fluorophenyl)methylsulfanyl]-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
CID 103727317
3-(2-chlorophenyl)sulfanyl-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one
CID 103730599

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)sulfanyl-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone?
The IUPAC name of 2-(2,5-dimethylphenyl)sulfanyl-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone (CID 103727076) is 2-(2,5-dimethylphenyl)sulfanyl-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone.
What is the SMILES notation for 2-(2,5-dimethylphenyl)sulfanyl-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone?
The canonical SMILES for 2-(2,5-dimethylphenyl)sulfanyl-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone is Cc1ccc(C)c(SCC(=O)N2CCC(C)(O)C2)c1.
What is the InChIKey of 2-(2,5-dimethylphenyl)sulfanyl-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone?
The InChIKey is KBWAAAFHTGOQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-11-4-5-12(2)13(8-11)19-9-14(17)16-7-6-15(3,18)10-16/h4-5,8,18H,6-7,9-10H2,1-3H3.
What are the key properties of 2-(2,5-dimethylphenyl)sulfanyl-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone?
2-(2,5-dimethylphenyl)sulfanyl-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone has a molecular weight of 279.41 g/mol, XLogP of 2.38, 3 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-hydroxy-3-methylpyrrolidin-1-yl)ethanone is sourced from PubChem (CID 103727076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).