S-[1-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-3-yl] ethanethioate

C14H15NO4S — CID 168706148

IUPACS-[1-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(Cc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C14H15NO4S/c1-9(16)20-11-5-14(17)15(7-11)6-10-2-3-12-13(4-10)19-8-18-12/h2-4,11H,5-8H2,1H3
InChIKeyKIQMVLYTZKXBMX-UHFFFAOYSA-N
MW293.34 g/mol
LogP1.80
Rot. Bonds3

About S-[1-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-3-yl] ethanethioate

S-[1-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168706148) has the molecular formula C14H15NO4S and a molecular weight of 293.34 g/mol. Its IUPAC name is S-[1-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168706148
Molecular FormulaC14H15NO4S
Molecular Weight293.34 g/mol
Exact Mass293.07
IUPAC NameS-[1-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(Cc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C14H15NO4S/c1-9(16)20-11-5-14(17)15(7-11)6-10-2-3-12-13(4-10)19-8-18-12/h2-4,11H,5-8H2,1H3
InChIKeyKIQMVLYTZKXBMX-UHFFFAOYSA-N
XLogP1.80
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-[1-[(3-aminophenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706232
1-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidine-3-carbaldehyde
CID 142573811
S-[1-(3H-benzimidazol-5-ylmethyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706151
S-[(3R)-1-[[4-(4-bromophenoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 22093174
4-(1,3-benzodioxol-5-ylmethyl)-6-(hydroxymethyl)morpholin-3-one
CID 117008957
1-(1,3-benzodioxol-5-ylmethyl)-N-[(3-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113183908
S-[1-[[4-(4-nitrophenoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 22292855
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-sulfanylpyrrolidin-2-one
CID 168709473
N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 86907349
(3R)-1-[2-(1,3-benzodioxol-5-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 94032947
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663160
(4aS,9aR)-7-(1,3-benzodioxol-5-ylmethyl)-2-(cyclopropanecarbonyl)-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
CID 26742833

Frequently Asked Questions

What is the IUPAC name of S-[1-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-3-yl] ethanethioate (CID 168706148) is S-[1-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(Cc2ccc3c(c2)OCO3)C1.
What is the InChIKey of S-[1-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is KIQMVLYTZKXBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4S/c1-9(16)20-11-5-14(17)15(7-11)6-10-2-3-12-13(4-10)19-8-18-12/h2-4,11H,5-8H2,1H3.
What are the key properties of S-[1-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 293.34 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168706148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).