2-(4-ethoxyphenyl)sulfanyl-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone

C15H21NO3S — CID 79028920

IUPAC2-(4-ethoxyphenyl)sulfanyl-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESCCOc1ccc(SCC(=O)N2CCC[C@@H]2CO)cc1
InChIInChI=1S/C15H21NO3S/c1-2-19-13-5-7-14(8-6-13)20-11-15(18)16-9-3-4-12(16)10-17/h5-8,12,17H,2-4,9-11H2,1H3/t12-/m1/s1
InChIKeyOYZHASSUGDVWMX-GFCCVEGCSA-N
MW295.40 g/mol
LogP2.16
Rot. Bonds6

About 2-(4-ethoxyphenyl)sulfanyl-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone

2-(4-ethoxyphenyl)sulfanyl-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone (PubChem CID 79028920) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)sulfanyl-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)sulfanyl-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
PubChem CID79028920
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name2-(4-ethoxyphenyl)sulfanyl-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESCCOc1ccc(SCC(=O)N2CCC[C@@H]2CO)cc1
InChIInChI=1S/C15H21NO3S/c1-2-19-13-5-7-14(8-6-13)20-11-15(18)16-9-3-4-12(16)10-17/h5-8,12,17H,2-4,9-11H2,1H3/t12-/m1/s1
InChIKeyOYZHASSUGDVWMX-GFCCVEGCSA-N
XLogP2.16
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-ethoxyphenyl)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 61408770
2-(4-bromophenyl)sulfanyl-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 66261847
1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone
CID 79030516
2-(4-ethoxyphenyl)sulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 60957510
3-(4-ethoxyphenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 79029011
(4-ethoxyphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43421593
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 66260868
1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-[2-(hydroxymethyl)piperidin-1-yl]ethanone
CID 110898902
2-(4-bromophenoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 66262292
2-(4-ethoxyphenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone
CID 119396535
2-(4-aminophenyl)sulfanyl-1-(2-ethylpiperidin-1-yl)ethanone
CID 43299054
1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 66261671

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)sulfanyl-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(4-ethoxyphenyl)sulfanyl-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone (CID 79028920) is 2-(4-ethoxyphenyl)sulfanyl-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-ethoxyphenyl)sulfanyl-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(4-ethoxyphenyl)sulfanyl-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone is CCOc1ccc(SCC(=O)N2CCC[C@@H]2CO)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)sulfanyl-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is OYZHASSUGDVWMX-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-2-19-13-5-7-14(8-6-13)20-11-15(18)16-9-3-4-12(16)10-17/h5-8,12,17H,2-4,9-11H2,1H3/t12-/m1/s1.
What are the key properties of 2-(4-ethoxyphenyl)sulfanyl-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
2-(4-ethoxyphenyl)sulfanyl-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 295.40 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)sulfanyl-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 79028920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).