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

C18H22N2O3S — CID 154689557

IUPAC3-(3-oxo-7-pentylsulfanyl-1H-isoindol-2-yl)piperidine-2,6-dione
SMILESCCCCCSc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C18H22N2O3S/c1-2-3-4-10-24-15-7-5-6-12-13(15)11-20(18(12)23)14-8-9-16(21)19-17(14)22/h5-7,14H,2-4,8-11H2,1H3,(H,19,21,22)
InChIKeyOSWGGVWNVAQGJI-UHFFFAOYSA-N
MW346.45 g/mol
LogP2.73
Rot. Bonds6

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

3-(3-oxo-7-pentylsulfanyl-1H-isoindol-2-yl)piperidine-2,6-dione (PubChem CID 154689557) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is 3-(3-oxo-7-pentylsulfanyl-1H-isoindol-2-yl)piperidine-2,6-dione.

Molecular Properties

Compound Name3-(3-oxo-7-pentylsulfanyl-1H-isoindol-2-yl)piperidine-2,6-dione
PubChem CID154689557
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name3-(3-oxo-7-pentylsulfanyl-1H-isoindol-2-yl)piperidine-2,6-dione
SMILESCCCCCSc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C18H22N2O3S/c1-2-3-4-10-24-15-7-5-6-12-13(15)11-20(18(12)23)14-8-9-16(21)19-17(14)22/h5-7,14H,2-4,8-11H2,1H3,(H,19,21,22)
InChIKeyOSWGGVWNVAQGJI-UHFFFAOYSA-N
XLogP2.73
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-Dihydro-1-oxo-2H-isoindol-2-yl)-2,6-piperidinedione
CID 91585
3-[7-[(3-fluorophenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155520869
3-[7-[(3-methylphenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155533005
3-[7-[(4-methylphenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155552524
3-[7-[(4-fluorophenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155557156
3-[7-[(2-fluorophenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155558295
3-[3-oxo-7-[[4-(piperidine-1-carbonyl)phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155558876
N-(2,3-dimethylcyclohexyl)-3-oxo-2-(thien-2-ylmethyl)isoindoline-1-carboxamide
CID 3558177
(+/-)-7-methylthio-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindol-6(2H)-one
CID 11437171
3-(4-(Benzylthio)-1-oxoisoindolin-2-yl)piperidine-2,6-dione
CID 146184718
3-[7-[(4-chlorophenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689441
3-(7-methylsulfanyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 154689744

Frequently Asked Questions

What is the IUPAC name of 3-(3-oxo-7-pentylsulfanyl-1H-isoindol-2-yl)piperidine-2,6-dione?
The IUPAC name of 3-(3-oxo-7-pentylsulfanyl-1H-isoindol-2-yl)piperidine-2,6-dione (CID 154689557) is 3-(3-oxo-7-pentylsulfanyl-1H-isoindol-2-yl)piperidine-2,6-dione.
What is the SMILES notation for 3-(3-oxo-7-pentylsulfanyl-1H-isoindol-2-yl)piperidine-2,6-dione?
The canonical SMILES for 3-(3-oxo-7-pentylsulfanyl-1H-isoindol-2-yl)piperidine-2,6-dione is CCCCCSc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 3-(3-oxo-7-pentylsulfanyl-1H-isoindol-2-yl)piperidine-2,6-dione?
The InChIKey is OSWGGVWNVAQGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-2-3-4-10-24-15-7-5-6-12-13(15)11-20(18(12)23)14-8-9-16(21)19-17(14)22/h5-7,14H,2-4,8-11H2,1H3,(H,19,21,22).
What are the key properties of 3-(3-oxo-7-pentylsulfanyl-1H-isoindol-2-yl)piperidine-2,6-dione?
3-(3-oxo-7-pentylsulfanyl-1H-isoindol-2-yl)piperidine-2,6-dione has a molecular weight of 346.45 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxo-7-pentylsulfanyl-1H-isoindol-2-yl)piperidine-2,6-dione is sourced from PubChem (CID 154689557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).