S-[1-[2-(difluoromethoxy)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate

C13H13F2NO3S — CID 168706839

IUPACS-[1-[2-(difluoromethoxy)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2ccccc2OC(F)F)C1
InChIInChI=1S/C13H13F2NO3S/c1-8(17)20-9-6-12(18)16(7-9)10-4-2-3-5-11(10)19-13(14)15/h2-5,9,13H,6-7H2,1H3
InChIKeyKYEZHDOHPVCRPQ-UHFFFAOYSA-N
MW301.31 g/mol
LogP2.67
Rot. Bonds4

About S-[1-[2-(difluoromethoxy)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate

S-[1-[2-(difluoromethoxy)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168706839) has the molecular formula C13H13F2NO3S and a molecular weight of 301.31 g/mol. Its IUPAC name is S-[1-[2-(difluoromethoxy)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-[2-(difluoromethoxy)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168706839
Molecular FormulaC13H13F2NO3S
Molecular Weight301.31 g/mol
Exact Mass301.06
IUPAC NameS-[1-[2-(difluoromethoxy)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2ccccc2OC(F)F)C1
InChIInChI=1S/C13H13F2NO3S/c1-8(17)20-9-6-12(18)16(7-9)10-4-2-3-5-11(10)19-13(14)15/h2-5,9,13H,6-7H2,1H3
InChIKeyKYEZHDOHPVCRPQ-UHFFFAOYSA-N
XLogP2.67
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 52.67
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-[5-oxo-1-(2-phenoxyphenyl)pyrrolidin-3-yl] ethanethioate
CID 168706845
S-[1-(2-fluoro-3-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705286
S-[1-[2-(dimethylamino)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705025
S-[1-(2-morpholin-4-ylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706835
4-(chloromethyl)-1-[2-(difluoromethoxy)phenyl]pyrrolidin-2-one
CID 168509083
S-[1-(3-bromo-2-hydroxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707198
S-[1-(2,5-difluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706507
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-[2-(tert-butylcarbamoyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704615
S-[1-[4-bromo-2-(trifluoromethoxy)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706730
S-[1-(2-amino-3,5-dichlorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707102

Frequently Asked Questions

What is the IUPAC name of S-[1-[2-(difluoromethoxy)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-[2-(difluoromethoxy)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate (CID 168706839) is S-[1-[2-(difluoromethoxy)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-[2-(difluoromethoxy)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-[2-(difluoromethoxy)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(c2ccccc2OC(F)F)C1.
What is the InChIKey of S-[1-[2-(difluoromethoxy)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is KYEZHDOHPVCRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO3S/c1-8(17)20-9-6-12(18)16(7-9)10-4-2-3-5-11(10)19-13(14)15/h2-5,9,13H,6-7H2,1H3.
What are the key properties of S-[1-[2-(difluoromethoxy)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-[2-(difluoromethoxy)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 301.31 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-[2-(difluoromethoxy)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168706839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).