S-[[1-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate

C16H19NO3S — CID 168665805

IUPACS-[[1-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(C2c3ccccc3CC2O)C1
InChIInChI=1S/C16H19NO3S/c1-10(18)21-9-11-6-15(20)17(8-11)16-13-5-3-2-4-12(13)7-14(16)19/h2-5,11,14,16,19H,6-9H2,1H3
InChIKeyMYFGEYILUHUEIA-UHFFFAOYSA-N
MW305.40 g/mol
LogP1.77
Rot. Bonds3

About S-[[1-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate

S-[[1-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168665805) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is S-[[1-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[1-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168665805
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC NameS-[[1-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(C2c3ccccc3CC2O)C1
InChIInChI=1S/C16H19NO3S/c1-10(18)21-9-11-6-15(20)17(8-11)16-13-5-3-2-4-12(13)7-14(16)19/h2-5,11,14,16,19H,6-9H2,1H3
InChIKeyMYFGEYILUHUEIA-UHFFFAOYSA-N
XLogP1.77
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

4-chloro-1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrrolidin-2-one
CID 168686794
S-[[1-(3,4-dihydro-2H-chromen-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666116
S-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667124
S-[[5-oxo-1-(4-sulfanylphenyl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168668268
S-[[1-[(2-aminophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667773
S-[[1-(6-bromo-3-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668273
S-[[1-(8-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666185
S-[[1-(2-methylcyclohexyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168665787
2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]benzene-1,3-dicarboxylic acid
CID 168667919
S-[[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168665932
4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]benzenesulfonic acid
CID 168668269
S-[(5-oxo-1-pyridazin-4-ylpyrrolidin-3-yl)methyl] ethanethioate
CID 168668923

Frequently Asked Questions

What is the IUPAC name of S-[[1-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[1-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (CID 168665805) is S-[[1-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[1-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[1-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is CC(=O)SCC1CC(=O)N(C2c3ccccc3CC2O)C1.
What is the InChIKey of S-[[1-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is MYFGEYILUHUEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-10(18)21-9-11-6-15(20)17(8-11)16-13-5-3-2-4-12(13)7-14(16)19/h2-5,11,14,16,19H,6-9H2,1H3.
What are the key properties of S-[[1-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
S-[[1-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 305.40 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[1-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168665805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).