(3S)-1-(2-tert-butylphenyl)-3-(tert-butylsulfanylmethyl)pyrrolidine-2,5-dione

C19H27NO2S — CID 135015162

IUPAC(3S)-1-(2-tert-butylphenyl)-3-(tert-butylsulfanylmethyl)pyrrolidine-2,5-dione
SMILESCC(C)(C)SC[C@H]1CC(=O)N(c2ccccc2C(C)(C)C)C1=O
InChIInChI=1S/C19H27NO2S/c1-18(2,3)14-9-7-8-10-15(14)20-16(21)11-13(17(20)22)12-23-19(4,5)6/h7-10,13H,11-12H2,1-6H3/t13-/m1/s1
InChIKeyLOFODERDJITMRN-CYBMUJFWSA-N
MW333.50 g/mol
LogP4.40
Rot. Bonds3

About (3S)-1-(2-tert-butylphenyl)-3-(tert-butylsulfanylmethyl)pyrrolidine-2,5-dione

(3S)-1-(2-tert-butylphenyl)-3-(tert-butylsulfanylmethyl)pyrrolidine-2,5-dione (PubChem CID 135015162) has the molecular formula C19H27NO2S and a molecular weight of 333.50 g/mol. Its IUPAC name is (3S)-1-(2-tert-butylphenyl)-3-(tert-butylsulfanylmethyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(2-tert-butylphenyl)-3-(tert-butylsulfanylmethyl)pyrrolidine-2,5-dione
PubChem CID135015162
Molecular FormulaC19H27NO2S
Molecular Weight333.50 g/mol
Exact Mass333.18
IUPAC Name(3S)-1-(2-tert-butylphenyl)-3-(tert-butylsulfanylmethyl)pyrrolidine-2,5-dione
SMILESCC(C)(C)SC[C@H]1CC(=O)N(c2ccccc2C(C)(C)C)C1=O
InChIInChI=1S/C19H27NO2S/c1-18(2,3)14-9-7-8-10-15(14)20-16(21)11-13(17(20)22)12-23-19(4,5)6/h7-10,13H,11-12H2,1-6H3/t13-/m1/s1
InChIKeyLOFODERDJITMRN-CYBMUJFWSA-N
XLogP4.40
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-tert-butylphenyl)-3-(tert-butylsulfanylmethyl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-(2-tert-butylphenyl)-3-(tert-butylsulfanylmethyl)pyrrolidine-2,5-dione (CID 135015162) is (3S)-1-(2-tert-butylphenyl)-3-(tert-butylsulfanylmethyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-(2-tert-butylphenyl)-3-(tert-butylsulfanylmethyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-(2-tert-butylphenyl)-3-(tert-butylsulfanylmethyl)pyrrolidine-2,5-dione is CC(C)(C)SC[C@H]1CC(=O)N(c2ccccc2C(C)(C)C)C1=O.
What is the InChIKey of (3S)-1-(2-tert-butylphenyl)-3-(tert-butylsulfanylmethyl)pyrrolidine-2,5-dione?
The InChIKey is LOFODERDJITMRN-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H27NO2S/c1-18(2,3)14-9-7-8-10-15(14)20-16(21)11-13(17(20)22)12-23-19(4,5)6/h7-10,13H,11-12H2,1-6H3/t13-/m1/s1.
What are the key properties of (3S)-1-(2-tert-butylphenyl)-3-(tert-butylsulfanylmethyl)pyrrolidine-2,5-dione?
(3S)-1-(2-tert-butylphenyl)-3-(tert-butylsulfanylmethyl)pyrrolidine-2,5-dione has a molecular weight of 333.50 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-tert-butylphenyl)-3-(tert-butylsulfanylmethyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 135015162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).