S-[1-[1-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate

C14H17NO3S — CID 168704315

IUPACS-[1-[1-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(C(C)c2ccc(O)cc2)C1
InChIInChI=1S/C14H17NO3S/c1-9(11-3-5-12(17)6-4-11)15-8-13(7-14(15)18)19-10(2)16/h3-6,9,13,17H,7-8H2,1-2H3
InChIKeyQWVBBVGTTFLMIW-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.33
Rot. Bonds3

About S-[1-[1-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate

S-[1-[1-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168704315) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is S-[1-[1-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-[1-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168704315
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC NameS-[1-[1-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(C(C)c2ccc(O)cc2)C1
InChIInChI=1S/C14H17NO3S/c1-9(11-3-5-12(17)6-4-11)15-8-13(7-14(15)18)19-10(2)16/h3-6,9,13,17H,7-8H2,1-2H3
InChIKeyQWVBBVGTTFLMIW-UHFFFAOYSA-N
XLogP2.33
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.33
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

S-[5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl] ethanethioate
CID 168704432
1-[1-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690179
S-[1-[1-(2-methylphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704324
1-[1-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168713150
2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-methylbutanoic acid
CID 168704266
S-[5-oxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl] ethanethioate
CID 168704752
S-[5-oxo-1-(1-phenylpropyl)pyrrolidin-3-yl] ethanethioate
CID 168704367
S-[1-[1-(2,5-dimethoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704309
S-[1-(1-cyclohexylethyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704281
S-(1-octan-2-yl-5-oxopyrrolidin-3-yl) ethanethioate
CID 168704381
(2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-(4-iodophenyl)propanoic acid
CID 168704574
S-[1-(4-butan-2-ylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704355

Frequently Asked Questions

What is the IUPAC name of S-[1-[1-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-[1-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate (CID 168704315) is S-[1-[1-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-[1-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-[1-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(C(C)c2ccc(O)cc2)C1.
What is the InChIKey of S-[1-[1-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is QWVBBVGTTFLMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-9(11-3-5-12(17)6-4-11)15-8-13(7-14(15)18)19-10(2)16/h3-6,9,13,17H,7-8H2,1-2H3.
What are the key properties of S-[1-[1-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-[1-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 279.36 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-[1-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168704315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).