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

C18H17NO2S — CID 875245

IUPAC(3S)-3-benzylsulfanyl-1-(4-methylphenyl)pyrrolidine-2,5-dione
SMILESCc1ccc(N2C(=O)C[C@H](SCc3ccccc3)C2=O)cc1
InChIInChI=1S/C18H17NO2S/c1-13-7-9-15(10-8-13)19-17(20)11-16(18(19)21)22-12-14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3/t16-/m0/s1
InChIKeyAKSIAVPXPCGEPC-INIZCTEOSA-N
MW311.41 g/mol
LogP3.56
Rot. Bonds4

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

(3S)-3-benzylsulfanyl-1-(4-methylphenyl)pyrrolidine-2,5-dione (PubChem CID 875245) has the molecular formula C18H17NO2S and a molecular weight of 311.41 g/mol. Its IUPAC name is (3S)-3-benzylsulfanyl-1-(4-methylphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-benzylsulfanyl-1-(4-methylphenyl)pyrrolidine-2,5-dione
PubChem CID875245
Molecular FormulaC18H17NO2S
Molecular Weight311.41 g/mol
Exact Mass311.10
IUPAC Name(3S)-3-benzylsulfanyl-1-(4-methylphenyl)pyrrolidine-2,5-dione
SMILESCc1ccc(N2C(=O)C[C@H](SCc3ccccc3)C2=O)cc1
InChIInChI=1S/C18H17NO2S/c1-13-7-9-15(10-8-13)19-17(20)11-16(18(19)21)22-12-14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3/t16-/m0/s1
InChIKeyAKSIAVPXPCGEPC-INIZCTEOSA-N
XLogP3.56
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S)-3-benzylsulfanyl-1-(4-methylphenyl)pyrrolidine-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-benzylsulfanyl-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 2888961
(3S)-3-benzylsulfanyl-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione
CID 867781
1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-benzylsulfanylpyrrolidine-2,5-dione
CID 2928312
(3R)-3-benzyl-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 6935576
3-[3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpropylsulfanyl]-1-phenylpyrrolidine-2,5-dione
CID 132966697
3-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-N-(4-methylphenyl)propanamide
CID 7366811
3-(benzylamino)-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 2890402
N-(4-methylphenyl)-2-[(3R)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 2146860
2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetic acid
CID 711215
(2R)-2-acetamido-3-[(3R)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 27404725
methyl 3-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate
CID 2437160
methyl 3-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate
CID 3453894

Frequently Asked Questions

What is the IUPAC name of (3S)-3-benzylsulfanyl-1-(4-methylphenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-benzylsulfanyl-1-(4-methylphenyl)pyrrolidine-2,5-dione (CID 875245) is (3S)-3-benzylsulfanyl-1-(4-methylphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-benzylsulfanyl-1-(4-methylphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-benzylsulfanyl-1-(4-methylphenyl)pyrrolidine-2,5-dione is Cc1ccc(N2C(=O)C[C@H](SCc3ccccc3)C2=O)cc1.
What is the InChIKey of (3S)-3-benzylsulfanyl-1-(4-methylphenyl)pyrrolidine-2,5-dione?
The InChIKey is AKSIAVPXPCGEPC-INIZCTEOSA-N. The full InChI is InChI=1S/C18H17NO2S/c1-13-7-9-15(10-8-13)19-17(20)11-16(18(19)21)22-12-14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3/t16-/m0/s1.
What are the key properties of (3S)-3-benzylsulfanyl-1-(4-methylphenyl)pyrrolidine-2,5-dione?
(3S)-3-benzylsulfanyl-1-(4-methylphenyl)pyrrolidine-2,5-dione has a molecular weight of 311.41 g/mol, XLogP of 3.56, 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-(4-methylphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 875245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).