1-[(3-bromophenyl)methylsulfanyl]pyrrolidine-2,5-dione

C11H10BrNO2S — CID 140694659

IUPAC1-[(3-bromophenyl)methylsulfanyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1SCc1cccc(Br)c1
InChIInChI=1S/C11H10BrNO2S/c12-9-3-1-2-8(6-9)7-16-13-10(14)4-5-11(13)15/h1-3,6H,4-5,7H2
InChIKeySVHYADBHUWYBAG-UHFFFAOYSA-N
MW300.18 g/mol
LogP2.75
Rot. Bonds3

About 1-[(3-bromophenyl)methylsulfanyl]pyrrolidine-2,5-dione

1-[(3-bromophenyl)methylsulfanyl]pyrrolidine-2,5-dione (PubChem CID 140694659) has the molecular formula C11H10BrNO2S and a molecular weight of 300.18 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methylsulfanyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[(3-bromophenyl)methylsulfanyl]pyrrolidine-2,5-dione
PubChem CID140694659
Molecular FormulaC11H10BrNO2S
Molecular Weight300.18 g/mol
Exact Mass298.96
IUPAC Name1-[(3-bromophenyl)methylsulfanyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1SCc1cccc(Br)c1
InChIInChI=1S/C11H10BrNO2S/c12-9-3-1-2-8(6-9)7-16-13-10(14)4-5-11(13)15/h1-3,6H,4-5,7H2
InChIKeySVHYADBHUWYBAG-UHFFFAOYSA-N
XLogP2.75
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.18
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-bromophenyl)methyl]azepane-2,7-dione
CID 60976376
1-[4-(3-bromophenyl)butyl]pyrrolidine-2,5-dione
CID 53342176
1-[(3-bromophenyl)methyl]pyrrolidin-2-one
CID 61414137
1-bromo-3-(ethylsulfanylmethyl)benzene
CID 60643993
1-bromo-3-(tert-butylsulfanylmethyl)benzene
CID 60645629
(3-bromophenyl)methylazanide;yttrium
CID 58710606
1-[(3-bromophenyl)methylsulfanyl]-3-methylbutan-2-one
CID 58963747
2-(3-bromophenyl)acetate
CID 3608673
1-bromo-3-(propylsulfanylmethyl)benzene
CID 60645412
1-[(3-bromophenyl)methyl]pyrrole-2,5-dione
CID 60976377
4-[2-(3-bromophenyl)ethyl]-1,4-diazepan-5-one
CID 82308154
1-bromo-3-[(2-chlorophenyl)methylsulfanylmethyl]benzene
CID 103599900

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methylsulfanyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[(3-bromophenyl)methylsulfanyl]pyrrolidine-2,5-dione (CID 140694659) is 1-[(3-bromophenyl)methylsulfanyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[(3-bromophenyl)methylsulfanyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[(3-bromophenyl)methylsulfanyl]pyrrolidine-2,5-dione is O=C1CCC(=O)N1SCc1cccc(Br)c1.
What is the InChIKey of 1-[(3-bromophenyl)methylsulfanyl]pyrrolidine-2,5-dione?
The InChIKey is SVHYADBHUWYBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO2S/c12-9-3-1-2-8(6-9)7-16-13-10(14)4-5-11(13)15/h1-3,6H,4-5,7H2.
What are the key properties of 1-[(3-bromophenyl)methylsulfanyl]pyrrolidine-2,5-dione?
1-[(3-bromophenyl)methylsulfanyl]pyrrolidine-2,5-dione has a molecular weight of 300.18 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methylsulfanyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 140694659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).