(3S,4S)-3-(4-chlorophenyl)-1-methyl-4-methylsulfanylpyrrolidine-2,5-dione

C12H12ClNO2S — CID 102012593

IUPAC(3S,4S)-3-(4-chlorophenyl)-1-methyl-4-methylsulfanylpyrrolidine-2,5-dione
SMILESCS[C@@H]1C(=O)N(C)C(=O)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C12H12ClNO2S/c1-14-11(15)9(10(17-2)12(14)16)7-3-5-8(13)6-4-7/h3-6,9-10H,1-2H3/t9-,10+/m1/s1
InChIKeyGJJAHDQJBYODTC-ZJUUUORDSA-N
MW269.75 g/mol
LogP2.15
Rot. Bonds2

About (3S,4S)-3-(4-chlorophenyl)-1-methyl-4-methylsulfanylpyrrolidine-2,5-dione

(3S,4S)-3-(4-chlorophenyl)-1-methyl-4-methylsulfanylpyrrolidine-2,5-dione (PubChem CID 102012593) has the molecular formula C12H12ClNO2S and a molecular weight of 269.75 g/mol. Its IUPAC name is (3S,4S)-3-(4-chlorophenyl)-1-methyl-4-methylsulfanylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S,4S)-3-(4-chlorophenyl)-1-methyl-4-methylsulfanylpyrrolidine-2,5-dione
PubChem CID102012593
Molecular FormulaC12H12ClNO2S
Molecular Weight269.75 g/mol
Exact Mass269.03
IUPAC Name(3S,4S)-3-(4-chlorophenyl)-1-methyl-4-methylsulfanylpyrrolidine-2,5-dione
SMILESCS[C@@H]1C(=O)N(C)C(=O)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C12H12ClNO2S/c1-14-11(15)9(10(17-2)12(14)16)7-3-5-8(13)6-4-7/h3-6,9-10H,1-2H3/t9-,10+/m1/s1
InChIKeyGJJAHDQJBYODTC-ZJUUUORDSA-N
XLogP2.15
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.75
LogP ≤ 52.15
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,4S)-3-(4-chlorophenyl)-1-methyl-4-methylsulfanylpyrrolidine-2,5-dione?
The IUPAC name of (3S,4S)-3-(4-chlorophenyl)-1-methyl-4-methylsulfanylpyrrolidine-2,5-dione (CID 102012593) is (3S,4S)-3-(4-chlorophenyl)-1-methyl-4-methylsulfanylpyrrolidine-2,5-dione.
What is the SMILES notation for (3S,4S)-3-(4-chlorophenyl)-1-methyl-4-methylsulfanylpyrrolidine-2,5-dione?
The canonical SMILES for (3S,4S)-3-(4-chlorophenyl)-1-methyl-4-methylsulfanylpyrrolidine-2,5-dione is CS[C@@H]1C(=O)N(C)C(=O)[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of (3S,4S)-3-(4-chlorophenyl)-1-methyl-4-methylsulfanylpyrrolidine-2,5-dione?
The InChIKey is GJJAHDQJBYODTC-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H12ClNO2S/c1-14-11(15)9(10(17-2)12(14)16)7-3-5-8(13)6-4-7/h3-6,9-10H,1-2H3/t9-,10+/m1/s1.
What are the key properties of (3S,4S)-3-(4-chlorophenyl)-1-methyl-4-methylsulfanylpyrrolidine-2,5-dione?
(3S,4S)-3-(4-chlorophenyl)-1-methyl-4-methylsulfanylpyrrolidine-2,5-dione has a molecular weight of 269.75 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-(4-chlorophenyl)-1-methyl-4-methylsulfanylpyrrolidine-2,5-dione is sourced from PubChem (CID 102012593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).