1-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one

C12H11F2NO3S — CID 168672184

IUPAC1-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1c1cccc2c1OC(F)(F)O2
InChIInChI=1S/C12H11F2NO3S/c13-12(14)17-9-3-1-2-8(11(9)18-12)15-5-7(6-19)4-10(15)16/h1-3,7,19H,4-6H2
InChIKeyHEPIJOVKUZEDGQ-UHFFFAOYSA-N
MW287.29 g/mol
LogP2.29
Rot. Bonds2

About 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one

1-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168672184) has the molecular formula C12H11F2NO3S and a molecular weight of 287.29 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168672184
Molecular FormulaC12H11F2NO3S
Molecular Weight287.29 g/mol
Exact Mass287.04
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1c1cccc2c1OC(F)(F)O2
InChIInChI=1S/C12H11F2NO3S/c13-12(14)17-9-3-1-2-8(11(9)18-12)15-5-7(6-19)4-10(15)16/h1-3,7,19H,4-6H2
InChIKeyHEPIJOVKUZEDGQ-UHFFFAOYSA-N
XLogP2.29
TPSA38.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712859
S-[1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707260
1-(2,6-dichlorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671276
1-(2-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670200
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168664142
4-(chloromethyl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-2-one
CID 168509517
1-(2-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671773
1-phenyl-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672207
methyl 2-amino-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
CID 168670048
1-isoquinolin-8-yl-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671941
1-(2-methoxy-3-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670282
1-(2,6-dibromophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671218

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168672184) is 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one is O=C1CC(CS)CN1c1cccc2c1OC(F)(F)O2.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is HEPIJOVKUZEDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO3S/c13-12(14)17-9-3-1-2-8(11(9)18-12)15-5-7(6-19)4-10(15)16/h1-3,7,19H,4-6H2.
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
1-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 287.29 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168672184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).