S-[5-oxo-1-(2-phenoxyphenyl)pyrrolidin-3-yl] ethanethioate

C18H17NO3S — CID 168706845

IUPACS-[5-oxo-1-(2-phenoxyphenyl)pyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2ccccc2Oc2ccccc2)C1
InChIInChI=1S/C18H17NO3S/c1-13(20)23-15-11-18(21)19(12-15)16-9-5-6-10-17(16)22-14-7-3-2-4-8-14/h2-10,15H,11-12H2,1H3
InChIKeyODVMYLQKKQGIPR-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.86
Rot. Bonds4

About S-[5-oxo-1-(2-phenoxyphenyl)pyrrolidin-3-yl] ethanethioate

S-[5-oxo-1-(2-phenoxyphenyl)pyrrolidin-3-yl] ethanethioate (PubChem CID 168706845) has the molecular formula C18H17NO3S and a molecular weight of 327.41 g/mol. Its IUPAC name is S-[5-oxo-1-(2-phenoxyphenyl)pyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[5-oxo-1-(2-phenoxyphenyl)pyrrolidin-3-yl] ethanethioate
PubChem CID168706845
Molecular FormulaC18H17NO3S
Molecular Weight327.41 g/mol
Exact Mass327.09
IUPAC NameS-[5-oxo-1-(2-phenoxyphenyl)pyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2ccccc2Oc2ccccc2)C1
InChIInChI=1S/C18H17NO3S/c1-13(20)23-15-11-18(21)19(12-15)16-9-5-6-10-17(16)22-14-7-3-2-4-8-14/h2-10,15H,11-12H2,1H3
InChIKeyODVMYLQKKQGIPR-UHFFFAOYSA-N
XLogP3.86
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[1-[2-(difluoromethoxy)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706839
S-[1-[2-(dimethylamino)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705025
S-[1-(2-fluoro-3-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705286
S-[1-(2-morpholin-4-ylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706835
S-[1-(3-bromo-2-hydroxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707198
4-(morpholine-4-carbonyl)-1-(2-phenoxyphenyl)pyrrolidin-2-one
CID 113190755
S-[1-(2-amino-3-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707292
S-[1-(5-iodo-2-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705267
S-[1-(4-benzylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707172
S-[1-[2-(tert-butylcarbamoyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704615
4-(4-ethylpiperazine-1-carbonyl)-1-(2-phenoxyphenyl)pyrrolidin-2-one
CID 113190760
S-[1-(2,5-difluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706507

Frequently Asked Questions

What is the IUPAC name of S-[5-oxo-1-(2-phenoxyphenyl)pyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[5-oxo-1-(2-phenoxyphenyl)pyrrolidin-3-yl] ethanethioate (CID 168706845) is S-[5-oxo-1-(2-phenoxyphenyl)pyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[5-oxo-1-(2-phenoxyphenyl)pyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[5-oxo-1-(2-phenoxyphenyl)pyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(c2ccccc2Oc2ccccc2)C1.
What is the InChIKey of S-[5-oxo-1-(2-phenoxyphenyl)pyrrolidin-3-yl] ethanethioate?
The InChIKey is ODVMYLQKKQGIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3S/c1-13(20)23-15-11-18(21)19(12-15)16-9-5-6-10-17(16)22-14-7-3-2-4-8-14/h2-10,15H,11-12H2,1H3.
What are the key properties of S-[5-oxo-1-(2-phenoxyphenyl)pyrrolidin-3-yl] ethanethioate?
S-[5-oxo-1-(2-phenoxyphenyl)pyrrolidin-3-yl] ethanethioate has a molecular weight of 327.41 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[5-oxo-1-(2-phenoxyphenyl)pyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168706845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).