(3R,4R)-1-(2-benzylsulfanylethyl)-3,4-dimethylpyrrolidine-2,5-dione

C15H19NO2S — CID 100737112

IUPAC(3R,4R)-1-(2-benzylsulfanylethyl)-3,4-dimethylpyrrolidine-2,5-dione
SMILESC[C@H]1C(=O)N(CCSCc2ccccc2)C(=O)[C@@H]1C
InChIInChI=1S/C15H19NO2S/c1-11-12(2)15(18)16(14(11)17)8-9-19-10-13-6-4-3-5-7-13/h3-7,11-12H,8-10H2,1-2H3/t11-,12-/m1/s1
InChIKeyYSZGKGQSZMPLLE-VXGBXAGGSA-N
MW277.39 g/mol
LogP2.56
Rot. Bonds5

About (3R,4R)-1-(2-benzylsulfanylethyl)-3,4-dimethylpyrrolidine-2,5-dione

(3R,4R)-1-(2-benzylsulfanylethyl)-3,4-dimethylpyrrolidine-2,5-dione (PubChem CID 100737112) has the molecular formula C15H19NO2S and a molecular weight of 277.39 g/mol. Its IUPAC name is (3R,4R)-1-(2-benzylsulfanylethyl)-3,4-dimethylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R,4R)-1-(2-benzylsulfanylethyl)-3,4-dimethylpyrrolidine-2,5-dione
PubChem CID100737112
Molecular FormulaC15H19NO2S
Molecular Weight277.39 g/mol
Exact Mass277.11
IUPAC Name(3R,4R)-1-(2-benzylsulfanylethyl)-3,4-dimethylpyrrolidine-2,5-dione
SMILESC[C@H]1C(=O)N(CCSCc2ccccc2)C(=O)[C@@H]1C
InChIInChI=1S/C15H19NO2S/c1-11-12(2)15(18)16(14(11)17)8-9-19-10-13-6-4-3-5-7-13/h3-7,11-12H,8-10H2,1-2H3/t11-,12-/m1/s1
InChIKeyYSZGKGQSZMPLLE-VXGBXAGGSA-N
XLogP2.56
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.56
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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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(2-benzylsulfanylethyl)-3,4-dimethylpyrrolidine-2,5-dione?
The IUPAC name of (3R,4R)-1-(2-benzylsulfanylethyl)-3,4-dimethylpyrrolidine-2,5-dione (CID 100737112) is (3R,4R)-1-(2-benzylsulfanylethyl)-3,4-dimethylpyrrolidine-2,5-dione.
What is the SMILES notation for (3R,4R)-1-(2-benzylsulfanylethyl)-3,4-dimethylpyrrolidine-2,5-dione?
The canonical SMILES for (3R,4R)-1-(2-benzylsulfanylethyl)-3,4-dimethylpyrrolidine-2,5-dione is C[C@H]1C(=O)N(CCSCc2ccccc2)C(=O)[C@@H]1C.
What is the InChIKey of (3R,4R)-1-(2-benzylsulfanylethyl)-3,4-dimethylpyrrolidine-2,5-dione?
The InChIKey is YSZGKGQSZMPLLE-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H19NO2S/c1-11-12(2)15(18)16(14(11)17)8-9-19-10-13-6-4-3-5-7-13/h3-7,11-12H,8-10H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of (3R,4R)-1-(2-benzylsulfanylethyl)-3,4-dimethylpyrrolidine-2,5-dione?
(3R,4R)-1-(2-benzylsulfanylethyl)-3,4-dimethylpyrrolidine-2,5-dione has a molecular weight of 277.39 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-(2-benzylsulfanylethyl)-3,4-dimethylpyrrolidine-2,5-dione is sourced from PubChem (CID 100737112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).