1-[[2-(difluoromethoxy)phenyl]methyl]-4-(sulfanylmethyl)pyrrolidin-2-one

C13H15F2NO2S — CID 168671108

IUPAC1-[[2-(difluoromethoxy)phenyl]methyl]-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1Cc1ccccc1OC(F)F
InChIInChI=1S/C13H15F2NO2S/c14-13(15)18-11-4-2-1-3-10(11)7-16-6-9(8-19)5-12(16)17/h1-4,9,13,19H,5-8H2
InChIKeyYRSGYIAVZQISOL-UHFFFAOYSA-N
MW287.33 g/mol
LogP2.57
Rot. Bonds5

About 1-[[2-(difluoromethoxy)phenyl]methyl]-4-(sulfanylmethyl)pyrrolidin-2-one

1-[[2-(difluoromethoxy)phenyl]methyl]-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168671108) has the molecular formula C13H15F2NO2S and a molecular weight of 287.33 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)phenyl]methyl]-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[2-(difluoromethoxy)phenyl]methyl]-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168671108
Molecular FormulaC13H15F2NO2S
Molecular Weight287.33 g/mol
Exact Mass287.08
IUPAC Name1-[[2-(difluoromethoxy)phenyl]methyl]-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1Cc1ccccc1OC(F)F
InChIInChI=1S/C13H15F2NO2S/c14-13(15)18-11-4-2-1-3-10(11)7-16-6-9(8-19)5-12(16)17/h1-4,9,13,19H,5-8H2
InChIKeyYRSGYIAVZQISOL-UHFFFAOYSA-N
XLogP2.57
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[2-(difluoromethoxy)phenyl]methyl]-4-ethenylpyrrolidin-2-one
CID 168685426
1-[(2-pyrrolidin-1-ylphenyl)methyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671103
1-[(2,6-difluorophenyl)methyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671051
1-(1H-indol-7-ylmethyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671119
1-[2-(2-chlorophenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670974
1-[(2,5-dibromophenyl)methyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671055
[5-oxo-1-[(2-phenoxyphenyl)methyl]pyrrolidin-3-yl]methanesulfonyl chloride
CID 168673791
1-[(2-ethoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168708283
1-(2-naphthalen-1-ylethyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671011
4-(aminomethyl)-1-[(2-ethylphenyl)methyl]pyrrolidin-2-one
CID 64695007
1-[[4-(aminomethyl)phenyl]methyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671137
4-(chloromethyl)-1-[2-(difluoromethoxy)phenyl]pyrrolidin-2-one
CID 168509083

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-4-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168671108) is 1-[[2-(difluoromethoxy)phenyl]methyl]-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-[[2-(difluoromethoxy)phenyl]methyl]-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-[[2-(difluoromethoxy)phenyl]methyl]-4-(sulfanylmethyl)pyrrolidin-2-one is O=C1CC(CS)CN1Cc1ccccc1OC(F)F.
What is the InChIKey of 1-[[2-(difluoromethoxy)phenyl]methyl]-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is YRSGYIAVZQISOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO2S/c14-13(15)18-11-4-2-1-3-10(11)7-16-6-9(8-19)5-12(16)17/h1-4,9,13,19H,5-8H2.
What are the key properties of 1-[[2-(difluoromethoxy)phenyl]methyl]-4-(sulfanylmethyl)pyrrolidin-2-one?
1-[[2-(difluoromethoxy)phenyl]methyl]-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 287.33 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(difluoromethoxy)phenyl]methyl]-4-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168671108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).