3-(3-oxo-7-propylsulfanyl-1H-isoindol-2-yl)piperidine-2,6-dione

C16H18N2O3S — CID 154689753

IUPAC3-(3-oxo-7-propylsulfanyl-1H-isoindol-2-yl)piperidine-2,6-dione
SMILESCCCSc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C16H18N2O3S/c1-2-8-22-13-5-3-4-10-11(13)9-18(16(10)21)12-6-7-14(19)17-15(12)20/h3-5,12H,2,6-9H2,1H3,(H,17,19,20)
InChIKeyZJTRXGVMGXKLSI-UHFFFAOYSA-N
MW318.40 g/mol
LogP1.95
Rot. Bonds4

About 3-(3-oxo-7-propylsulfanyl-1H-isoindol-2-yl)piperidine-2,6-dione

3-(3-oxo-7-propylsulfanyl-1H-isoindol-2-yl)piperidine-2,6-dione (PubChem CID 154689753) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is 3-(3-oxo-7-propylsulfanyl-1H-isoindol-2-yl)piperidine-2,6-dione.

Molecular Properties

Compound Name3-(3-oxo-7-propylsulfanyl-1H-isoindol-2-yl)piperidine-2,6-dione
PubChem CID154689753
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name3-(3-oxo-7-propylsulfanyl-1H-isoindol-2-yl)piperidine-2,6-dione
SMILESCCCSc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C16H18N2O3S/c1-2-8-22-13-5-3-4-10-11(13)9-18(16(10)21)12-6-7-14(19)17-15(12)20/h3-5,12H,2,6-9H2,1H3,(H,17,19,20)
InChIKeyZJTRXGVMGXKLSI-UHFFFAOYSA-N
XLogP1.95
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-oxo-7-propylsulfanyl-1H-isoindol-2-yl)piperidine-2,6-dione?
The IUPAC name of 3-(3-oxo-7-propylsulfanyl-1H-isoindol-2-yl)piperidine-2,6-dione (CID 154689753) is 3-(3-oxo-7-propylsulfanyl-1H-isoindol-2-yl)piperidine-2,6-dione.
What is the SMILES notation for 3-(3-oxo-7-propylsulfanyl-1H-isoindol-2-yl)piperidine-2,6-dione?
The canonical SMILES for 3-(3-oxo-7-propylsulfanyl-1H-isoindol-2-yl)piperidine-2,6-dione is CCCSc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 3-(3-oxo-7-propylsulfanyl-1H-isoindol-2-yl)piperidine-2,6-dione?
The InChIKey is ZJTRXGVMGXKLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-2-8-22-13-5-3-4-10-11(13)9-18(16(10)21)12-6-7-14(19)17-15(12)20/h3-5,12H,2,6-9H2,1H3,(H,17,19,20).
What are the key properties of 3-(3-oxo-7-propylsulfanyl-1H-isoindol-2-yl)piperidine-2,6-dione?
3-(3-oxo-7-propylsulfanyl-1H-isoindol-2-yl)piperidine-2,6-dione has a molecular weight of 318.40 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxo-7-propylsulfanyl-1H-isoindol-2-yl)piperidine-2,6-dione is sourced from PubChem (CID 154689753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).