S-[1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate

C13H11F2NO4S — CID 168707260

IUPACS-[1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2cccc3c2OC(F)(F)O3)C1
InChIInChI=1S/C13H11F2NO4S/c1-7(17)21-8-5-11(18)16(6-8)9-3-2-4-10-12(9)20-13(14,15)19-10/h2-4,8H,5-6H2,1H3
InChIKeyWINHRROUKYLZIE-UHFFFAOYSA-N
MW315.30 g/mol
LogP2.39
Rot. Bonds2

About S-[1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate

S-[1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168707260) has the molecular formula C13H11F2NO4S and a molecular weight of 315.30 g/mol. Its IUPAC name is S-[1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168707260
Molecular FormulaC13H11F2NO4S
Molecular Weight315.30 g/mol
Exact Mass315.04
IUPAC NameS-[1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2cccc3c2OC(F)(F)O3)C1
InChIInChI=1S/C13H11F2NO4S/c1-7(17)21-8-5-11(18)16(6-8)9-3-2-4-10-12(9)20-13(14,15)19-10/h2-4,8H,5-6H2,1H3
InChIKeyWINHRROUKYLZIE-UHFFFAOYSA-N
XLogP2.39
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672184
1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712859
S-[1-(3-bromo-2-hydroxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707198
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
S-[1-(2-fluoro-3-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705286
S-(5-oxo-1-quinolin-8-ylpyrrolidin-3-yl) ethanethioate
CID 168707029
S-[1-(2-methyl-1,3-benzoxazol-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705828
S-[1-(2-amino-3-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707292
S-[1-[2-(difluoromethoxy)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706839
S-[1-(1H-indol-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707276
S-[1-(2,5-difluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706507

Frequently Asked Questions

What is the IUPAC name of S-[1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate (CID 168707260) is S-[1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(c2cccc3c2OC(F)(F)O3)C1.
What is the InChIKey of S-[1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is WINHRROUKYLZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2NO4S/c1-7(17)21-8-5-11(18)16(6-8)9-3-2-4-10-12(9)20-13(14,15)19-10/h2-4,8H,5-6H2,1H3.
What are the key properties of S-[1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 315.30 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168707260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).