(3S)-3-benzylsulfanyl-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione

C19H19NO2S — CID 867781

IUPAC(3S)-3-benzylsulfanyl-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione
SMILESCc1ccc(N2C(=O)C[C@H](SCc3ccccc3)C2=O)c(C)c1
InChIInChI=1S/C19H19NO2S/c1-13-8-9-16(14(2)10-13)20-18(21)11-17(19(20)22)23-12-15-6-4-3-5-7-15/h3-10,17H,11-12H2,1-2H3/t17-/m0/s1
InChIKeyVFPQJDRTFHPNDM-KRWDZBQOSA-N
MW325.43 g/mol
LogP3.87
Rot. Bonds4

About (3S)-3-benzylsulfanyl-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione

(3S)-3-benzylsulfanyl-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione (PubChem CID 867781) has the molecular formula C19H19NO2S and a molecular weight of 325.43 g/mol. Its IUPAC name is (3S)-3-benzylsulfanyl-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-benzylsulfanyl-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione
PubChem CID867781
Molecular FormulaC19H19NO2S
Molecular Weight325.43 g/mol
Exact Mass325.11
IUPAC Name(3S)-3-benzylsulfanyl-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione
SMILESCc1ccc(N2C(=O)C[C@H](SCc3ccccc3)C2=O)c(C)c1
InChIInChI=1S/C19H19NO2S/c1-13-8-9-16(14(2)10-13)20-18(21)11-17(19(20)22)23-12-15-6-4-3-5-7-15/h3-10,17H,11-12H2,1-2H3/t17-/m0/s1
InChIKeyVFPQJDRTFHPNDM-KRWDZBQOSA-N
XLogP3.87
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-benzylsulfanyl-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 2888961
(3S)-3-benzylsulfanyl-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 875245
ethyl 2-[(3R)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate
CID 51568500
ethyl 2-[1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate
CID 43844021
3-(2-aminophenyl)sulfanyl-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione
CID 2731402
(2R)-2-acetamido-3-[(3R)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 27404774
3-(2-aminoethylsulfanyl)-1-(2-methylphenyl)pyrrolidine-2,5-dione;hydrochloride
CID 66525512
[(3S)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl] N-cyano-N'-phenylcarbamimidothioate
CID 99129024
(3R)-3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione
CID 2367488
2-[(3R)-1-(2,3-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid
CID 27404765
(3R)-3-benzyl-1-(2-methylphenyl)pyrrolidine-2,5-dione
CID 969674
(3S)-3-benzyl-1-(2-methylphenyl)pyrrolidine-2,5-dione
CID 969675

Frequently Asked Questions

What is the IUPAC name of (3S)-3-benzylsulfanyl-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-benzylsulfanyl-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione (CID 867781) is (3S)-3-benzylsulfanyl-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-benzylsulfanyl-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-benzylsulfanyl-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione is Cc1ccc(N2C(=O)C[C@H](SCc3ccccc3)C2=O)c(C)c1.
What is the InChIKey of (3S)-3-benzylsulfanyl-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione?
The InChIKey is VFPQJDRTFHPNDM-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H19NO2S/c1-13-8-9-16(14(2)10-13)20-18(21)11-17(19(20)22)23-12-15-6-4-3-5-7-15/h3-10,17H,11-12H2,1-2H3/t17-/m0/s1.
What are the key properties of (3S)-3-benzylsulfanyl-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione?
(3S)-3-benzylsulfanyl-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione has a molecular weight of 325.43 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-benzylsulfanyl-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 867781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).