S-[[1-(3,4-dihydro-2H-chromen-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate

C16H19NO3S — CID 168666116

IUPACS-[[1-(3,4-dihydro-2H-chromen-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(C2CCOc3ccccc32)C1
InChIInChI=1S/C16H19NO3S/c1-11(18)21-10-12-8-16(19)17(9-12)14-6-7-20-15-5-3-2-4-13(14)15/h2-5,12,14H,6-10H2,1H3
InChIKeyNHTXHDMWIZRGGL-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.64
Rot. Bonds3

About S-[[1-(3,4-dihydro-2H-chromen-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate

S-[[1-(3,4-dihydro-2H-chromen-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168666116) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is S-[[1-(3,4-dihydro-2H-chromen-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[1-(3,4-dihydro-2H-chromen-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168666116
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC NameS-[[1-(3,4-dihydro-2H-chromen-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(C2CCOc3ccccc32)C1
InChIInChI=1S/C16H19NO3S/c1-11(18)21-10-12-8-16(19)17(9-12)14-6-7-20-15-5-3-2-4-13(14)15/h2-5,12,14H,6-10H2,1H3
InChIKeyNHTXHDMWIZRGGL-UHFFFAOYSA-N
XLogP2.64
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[[1-(3,4-dihydro-2H-chromen-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[1-(3,4-dihydro-2H-chromen-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (CID 168666116) is S-[[1-(3,4-dihydro-2H-chromen-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[1-(3,4-dihydro-2H-chromen-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[1-(3,4-dihydro-2H-chromen-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is CC(=O)SCC1CC(=O)N(C2CCOc3ccccc32)C1.
What is the InChIKey of S-[[1-(3,4-dihydro-2H-chromen-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is NHTXHDMWIZRGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-11(18)21-10-12-8-16(19)17(9-12)14-6-7-20-15-5-3-2-4-13(14)15/h2-5,12,14H,6-10H2,1H3.
What are the key properties of S-[[1-(3,4-dihydro-2H-chromen-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
S-[[1-(3,4-dihydro-2H-chromen-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 305.40 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[1-(3,4-dihydro-2H-chromen-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168666116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).