S-[1-[(3-aminophenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate

C13H16N2O2S — CID 168706232

IUPACS-[1-[(3-aminophenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(Cc2cccc(N)c2)C1
InChIInChI=1S/C13H16N2O2S/c1-9(16)18-12-6-13(17)15(8-12)7-10-3-2-4-11(14)5-10/h2-5,12H,6-8,14H2,1H3
InChIKeyLNGRUTGIVXQKEX-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.65
Rot. Bonds3

About S-[1-[(3-aminophenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate

S-[1-[(3-aminophenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168706232) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is S-[1-[(3-aminophenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-[(3-aminophenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168706232
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC NameS-[1-[(3-aminophenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(Cc2cccc(N)c2)C1
InChIInChI=1S/C13H16N2O2S/c1-9(16)18-12-6-13(17)15(8-12)7-10-3-2-4-11(14)5-10/h2-5,12H,6-8,14H2,1H3
InChIKeyLNGRUTGIVXQKEX-UHFFFAOYSA-N
XLogP1.65
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-[(3-aminophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 168694329
S-[1-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706148
S-[1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705314
1-[(3-aminophenyl)methyl]-4-tert-butylpyrrolidin-2-one
CID 104510947
S-[1-(3H-benzimidazol-5-ylmethyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706151
S-[1-[(2-bromophenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706174
S-[1-[2-(3-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705313
S-[(3R)-1-[[4-(4-bromophenoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 22093174
S-[(3S)-1-[[4-(4-fluorophenoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 22093178
S-[1-[3-(cyanomethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707214
S-[1-[(5-fluoro-2-methylphenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705499
S-[(3R)-5-oxo-1-[(6-phenoxy-3-pyridinyl)methyl]pyrrolidin-3-yl] ethanethioate
CID 87950735

Frequently Asked Questions

What is the IUPAC name of S-[1-[(3-aminophenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-[(3-aminophenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate (CID 168706232) is S-[1-[(3-aminophenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-[(3-aminophenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-[(3-aminophenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(Cc2cccc(N)c2)C1.
What is the InChIKey of S-[1-[(3-aminophenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is LNGRUTGIVXQKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-9(16)18-12-6-13(17)15(8-12)7-10-3-2-4-11(14)5-10/h2-5,12H,6-8,14H2,1H3.
What are the key properties of S-[1-[(3-aminophenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-[(3-aminophenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 264.35 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-[(3-aminophenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168706232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).