1-(2,4-dibromo-6-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one

C12H13Br2NO2S — CID 168670231

IUPAC1-(2,4-dibromo-6-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESCOc1cc(Br)cc(Br)c1N1CC(CS)CC1=O
InChIInChI=1S/C12H13Br2NO2S/c1-17-10-4-8(13)3-9(14)12(10)15-5-7(6-18)2-11(15)16/h3-4,7,18H,2,5-6H2,1H3
InChIKeyJKZBCHFPYPBGRG-UHFFFAOYSA-N
MW395.12 g/mol
LogP3.50
Rot. Bonds3

About 1-(2,4-dibromo-6-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one

1-(2,4-dibromo-6-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168670231) has the molecular formula C12H13Br2NO2S and a molecular weight of 395.12 g/mol. Its IUPAC name is 1-(2,4-dibromo-6-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2,4-dibromo-6-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168670231
Molecular FormulaC12H13Br2NO2S
Molecular Weight395.12 g/mol
Exact Mass392.90
IUPAC Name1-(2,4-dibromo-6-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESCOc1cc(Br)cc(Br)c1N1CC(CS)CC1=O
InChIInChI=1S/C12H13Br2NO2S/c1-17-10-4-8(13)3-9(14)12(10)15-5-7(6-18)2-11(15)16/h3-4,7,18H,2,5-6H2,1H3
InChIKeyJKZBCHFPYPBGRG-UHFFFAOYSA-N
XLogP3.50
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.12
LogP ≤ 53.50
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-(2,4-dibromo-6-methoxyphenyl)-4-ethenylpyrrolidin-2-one
CID 168684549
1-(4-bromo-2-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670131
1-(2-bromo-4-chloro-6-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670611
1-(4,5-dimethoxy-2-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670353
1-(2,6-dibromophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671218
1-(2-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670200
1-(4-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670171
1-(2-bromo-5-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670432
4-amino-1-(2,4,6-tribromophenyl)pyrrolidin-2-one
CID 43521111
1-(3,5-difluoro-2-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670121
4-(sulfanylmethyl)-1-(2,4,6-trifluorophenyl)pyrrolidin-2-one
CID 168671314
3-bromo-5-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168672004

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dibromo-6-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-(2,4-dibromo-6-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168670231) is 1-(2,4-dibromo-6-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(2,4-dibromo-6-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(2,4-dibromo-6-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one is COc1cc(Br)cc(Br)c1N1CC(CS)CC1=O.
What is the InChIKey of 1-(2,4-dibromo-6-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is JKZBCHFPYPBGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2NO2S/c1-17-10-4-8(13)3-9(14)12(10)15-5-7(6-18)2-11(15)16/h3-4,7,18H,2,5-6H2,1H3.
What are the key properties of 1-(2,4-dibromo-6-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
1-(2,4-dibromo-6-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 395.12 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dibromo-6-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168670231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).