(3R)-1-(4-bromophenyl)-3-butylsulfanylpyrrolidine-2,5-dione

C14H16BrNO2S — CID 51389715

IUPAC(3R)-1-(4-bromophenyl)-3-butylsulfanylpyrrolidine-2,5-dione
SMILESCCCCS[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C14H16BrNO2S/c1-2-3-8-19-12-9-13(17)16(14(12)18)11-6-4-10(15)5-7-11/h4-7,12H,2-3,8-9H2,1H3/t12-/m1/s1
InChIKeyRYPYLRDDRPAUDX-GFCCVEGCSA-N
MW342.26 g/mol
LogP3.61
Rot. Bonds5

About (3R)-1-(4-bromophenyl)-3-butylsulfanylpyrrolidine-2,5-dione

(3R)-1-(4-bromophenyl)-3-butylsulfanylpyrrolidine-2,5-dione (PubChem CID 51389715) has the molecular formula C14H16BrNO2S and a molecular weight of 342.26 g/mol. Its IUPAC name is (3R)-1-(4-bromophenyl)-3-butylsulfanylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-1-(4-bromophenyl)-3-butylsulfanylpyrrolidine-2,5-dione
PubChem CID51389715
Molecular FormulaC14H16BrNO2S
Molecular Weight342.26 g/mol
Exact Mass341.01
IUPAC Name(3R)-1-(4-bromophenyl)-3-butylsulfanylpyrrolidine-2,5-dione
SMILESCCCCS[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C14H16BrNO2S/c1-2-3-8-19-12-9-13(17)16(14(12)18)11-6-4-10(15)5-7-11/h4-7,12H,2-3,8-9H2,1H3/t12-/m1/s1
InChIKeyRYPYLRDDRPAUDX-GFCCVEGCSA-N
XLogP3.61
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.26
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate
CID 51568637
3-[3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpropylsulfanyl]-1-phenylpyrrolidine-2,5-dione
CID 132966697
N-(4-bromophenyl)-3-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide
CID 51562138
(3R)-3-ethylsulfanyl-1-(4-fluorophenyl)pyrrolidine-2,5-dione
CID 92639985
(3R)-1-(4-bromophenyl)-3-(dodecylamino)pyrrolidine-2,5-dione
CID 98066333
N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]butanamide
CID 22782076
(3R)-3-dodecylsulfanyl-1-(3-ethynylphenyl)pyrrolidine-2,5-dione
CID 97290648
ethyl 4-[3-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 5152610
N-(4-bromophenyl)-2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetamide
CID 1070809
3-(2-aminoethylsulfanyl)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione;hydron;chloride
CID 653629
(3S)-1-(4-bromophenyl)-3-(3-methylphenyl)sulfanylpyrrolidine-2,5-dione
CID 1224030
2-[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]sulfanylacetic acid
CID 2053267

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-bromophenyl)-3-butylsulfanylpyrrolidine-2,5-dione?
The IUPAC name of (3R)-1-(4-bromophenyl)-3-butylsulfanylpyrrolidine-2,5-dione (CID 51389715) is (3R)-1-(4-bromophenyl)-3-butylsulfanylpyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-1-(4-bromophenyl)-3-butylsulfanylpyrrolidine-2,5-dione?
The canonical SMILES for (3R)-1-(4-bromophenyl)-3-butylsulfanylpyrrolidine-2,5-dione is CCCCS[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O.
What is the InChIKey of (3R)-1-(4-bromophenyl)-3-butylsulfanylpyrrolidine-2,5-dione?
The InChIKey is RYPYLRDDRPAUDX-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H16BrNO2S/c1-2-3-8-19-12-9-13(17)16(14(12)18)11-6-4-10(15)5-7-11/h4-7,12H,2-3,8-9H2,1H3/t12-/m1/s1.
What are the key properties of (3R)-1-(4-bromophenyl)-3-butylsulfanylpyrrolidine-2,5-dione?
(3R)-1-(4-bromophenyl)-3-butylsulfanylpyrrolidine-2,5-dione has a molecular weight of 342.26 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-bromophenyl)-3-butylsulfanylpyrrolidine-2,5-dione is sourced from PubChem (CID 51389715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).