1-(3,5-difluoro-2-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one

C12H13F2NO2S — CID 168670121

IUPAC1-(3,5-difluoro-2-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESCOc1c(F)cc(F)cc1N1CC(CS)CC1=O
InChIInChI=1S/C12H13F2NO2S/c1-17-12-9(14)3-8(13)4-10(12)15-5-7(6-18)2-11(15)16/h3-4,7,18H,2,5-6H2,1H3
InChIKeyYSTLDWIPRYXYCY-UHFFFAOYSA-N
MW273.30 g/mol
LogP2.26
Rot. Bonds3

About 1-(3,5-difluoro-2-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one

1-(3,5-difluoro-2-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168670121) has the molecular formula C12H13F2NO2S and a molecular weight of 273.30 g/mol. Its IUPAC name is 1-(3,5-difluoro-2-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(3,5-difluoro-2-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168670121
Molecular FormulaC12H13F2NO2S
Molecular Weight273.30 g/mol
Exact Mass273.06
IUPAC Name1-(3,5-difluoro-2-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESCOc1c(F)cc(F)cc1N1CC(CS)CC1=O
InChIInChI=1S/C12H13F2NO2S/c1-17-12-9(14)3-8(13)4-10(12)15-5-7(6-18)2-11(15)16/h3-4,7,18H,2,5-6H2,1H3
InChIKeyYSTLDWIPRYXYCY-UHFFFAOYSA-N
XLogP2.26
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 52.26
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-amino-3,5-difluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672056
1-(3,5-difluoro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168690835
4-(sulfanylmethyl)-1-(2,4,6-trifluorophenyl)pyrrolidin-2-one
CID 168671314
1-(4-bromo-2,5-difluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671293
1-(4,5-dimethoxy-2-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670353
1-(5-fluoro-2-iodophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671432
1-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670116
1-(2-amino-5-bromo-4-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671324
1-(2,4-dichloro-5-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671264
1-(2-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670200
1-(4-bromo-2-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670131
1-(2-methoxy-3-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670282

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluoro-2-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-(3,5-difluoro-2-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168670121) is 1-(3,5-difluoro-2-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(3,5-difluoro-2-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(3,5-difluoro-2-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one is COc1c(F)cc(F)cc1N1CC(CS)CC1=O.
What is the InChIKey of 1-(3,5-difluoro-2-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is YSTLDWIPRYXYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO2S/c1-17-12-9(14)3-8(13)4-10(12)15-5-7(6-18)2-11(15)16/h3-4,7,18H,2,5-6H2,1H3.
What are the key properties of 1-(3,5-difluoro-2-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
1-(3,5-difluoro-2-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 273.30 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluoro-2-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168670121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).