3-[7-[(3-methylphenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C21H20N2O3S — CID 155533005

IUPAC3-[7-[(3-methylphenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCc1cccc(CSc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)c1
InChIInChI=1S/C21H20N2O3S/c1-13-4-2-5-14(10-13)12-27-18-7-3-6-15-16(18)11-23(21(15)26)17-8-9-19(24)22-20(17)25/h2-7,10,17H,8-9,11-12H2,1H3,(H,22,24,25)
InChIKeyXCLPSOZWXNMFSH-UHFFFAOYSA-N
MW380.47 g/mol
LogP3.05
Rot. Bonds4

About 3-[7-[(3-methylphenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[(3-methylphenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 155533005) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is 3-[7-[(3-methylphenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[(3-methylphenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID155533005
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC Name3-[7-[(3-methylphenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCc1cccc(CSc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)c1
InChIInChI=1S/C21H20N2O3S/c1-13-4-2-5-14(10-13)12-27-18-7-3-6-15-16(18)11-23(21(15)26)17-8-9-19(24)22-20(17)25/h2-7,10,17H,8-9,11-12H2,1H3,(H,22,24,25)
InChIKeyXCLPSOZWXNMFSH-UHFFFAOYSA-N
XLogP3.05
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 155520869
CID 155520869
CID 155552524
CID 155552524
CID 155557156
CID 155557156
CID 155558295
CID 155558295
CID 155558876
CID 155558876
CID 20855286
CID 20855286
CID 3558177
CID 3558177
CID 11437171
CID 11437171
CID 146184718
CID 146184718
CID 154689441
CID 154689441
CID 154689557
CID 154689557
CID 154689744
CID 154689744

Frequently Asked Questions

What is the IUPAC name of 3-[7-[(3-methylphenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[(3-methylphenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 155533005) is 3-[7-[(3-methylphenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[(3-methylphenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[(3-methylphenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cc1cccc(CSc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)c1.
What is the InChIKey of 3-[7-[(3-methylphenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is XCLPSOZWXNMFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S/c1-13-4-2-5-14(10-13)12-27-18-7-3-6-15-16(18)11-23(21(15)26)17-8-9-19(24)22-20(17)25/h2-7,10,17H,8-9,11-12H2,1H3,(H,22,24,25).
What are the key properties of 3-[7-[(3-methylphenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[(3-methylphenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 380.47 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[(3-methylphenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 155533005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).