S-[1-[3-amino-5-(hydroxymethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate

C13H16N2O3S — CID 168707095

IUPACS-[1-[3-amino-5-(hydroxymethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2cc(N)cc(CO)c2)C1
InChIInChI=1S/C13H16N2O3S/c1-8(17)19-12-5-13(18)15(6-12)11-3-9(7-16)2-10(14)4-11/h2-4,12,16H,5-7,14H2,1H3
InChIKeyUKJSMZKVWAYCMF-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.15
Rot. Bonds3

About S-[1-[3-amino-5-(hydroxymethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate

S-[1-[3-amino-5-(hydroxymethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168707095) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is S-[1-[3-amino-5-(hydroxymethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-[3-amino-5-(hydroxymethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168707095
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC NameS-[1-[3-amino-5-(hydroxymethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2cc(N)cc(CO)c2)C1
InChIInChI=1S/C13H16N2O3S/c1-8(17)19-12-5-13(18)15(6-12)11-3-9(7-16)2-10(14)4-11/h2-4,12,16H,5-7,14H2,1H3
InChIKeyUKJSMZKVWAYCMF-UHFFFAOYSA-N
XLogP1.15
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-amino-5-(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 168698266
S-[1-(2,6-dichloro-4-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707114
1-[3-amino-5-(hydroxymethyl)phenyl]-4-(chloromethyl)pyrrolidin-2-one
CID 168509338
S-[1-(3,4-dibromophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706542
S-[1-(3-chloro-5-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705693
S-[1-(4-bromo-3,5-difluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706717
S-[1-(5,6-dibromo-3-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706709
S-[1-(3-bromo-4-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705268
S-[1-[3-(cyanomethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707214
[1-[3-amino-5-(hydroxymethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168683014
S-[1-(4-benzylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707172
S-[5-oxo-1-(4-sulfanylphenyl)pyrrolidin-3-yl] ethanethioate
CID 168706673

Frequently Asked Questions

What is the IUPAC name of S-[1-[3-amino-5-(hydroxymethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-[3-amino-5-(hydroxymethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate (CID 168707095) is S-[1-[3-amino-5-(hydroxymethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-[3-amino-5-(hydroxymethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-[3-amino-5-(hydroxymethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(c2cc(N)cc(CO)c2)C1.
What is the InChIKey of S-[1-[3-amino-5-(hydroxymethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is UKJSMZKVWAYCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-8(17)19-12-5-13(18)15(6-12)11-3-9(7-16)2-10(14)4-11/h2-4,12,16H,5-7,14H2,1H3.
What are the key properties of S-[1-[3-amino-5-(hydroxymethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-[3-amino-5-(hydroxymethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 280.35 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-[3-amino-5-(hydroxymethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168707095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).