5-iodo-2-(3-methylsulfonylpropyl)isoindole-1,3-dione

C12H12INO4S — CID 79784278

IUPAC5-iodo-2-(3-methylsulfonylpropyl)isoindole-1,3-dione
SMILESCS(=O)(=O)CCCN1C(=O)c2ccc(I)cc2C1=O
InChIInChI=1S/C12H12INO4S/c1-19(17,18)6-2-5-14-11(15)9-4-3-8(13)7-10(9)12(14)16/h3-4,7H,2,5-6H2,1H3
InChIKeyIOFZXTRSEQBHFH-UHFFFAOYSA-N
MW393.20 g/mol
LogP1.32
Rot. Bonds4

About 5-iodo-2-(3-methylsulfonylpropyl)isoindole-1,3-dione

5-iodo-2-(3-methylsulfonylpropyl)isoindole-1,3-dione (PubChem CID 79784278) has the molecular formula C12H12INO4S and a molecular weight of 393.20 g/mol. Its IUPAC name is 5-iodo-2-(3-methylsulfonylpropyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-iodo-2-(3-methylsulfonylpropyl)isoindole-1,3-dione
PubChem CID79784278
Molecular FormulaC12H12INO4S
Molecular Weight393.20 g/mol
Exact Mass392.95
IUPAC Name5-iodo-2-(3-methylsulfonylpropyl)isoindole-1,3-dione
SMILESCS(=O)(=O)CCCN1C(=O)c2ccc(I)cc2C1=O
InChIInChI=1S/C12H12INO4S/c1-19(17,18)6-2-5-14-11(15)9-4-3-8(13)7-10(9)12(14)16/h3-4,7H,2,5-6H2,1H3
InChIKeyIOFZXTRSEQBHFH-UHFFFAOYSA-N
XLogP1.32
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.20
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-iodo-2-(2,2,2-trifluoroethyl)isoindole-1,3-dione
CID 79785414
5-iodo-2-[2-(1-methylimidazol-2-yl)ethyl]isoindole-1,3-dione
CID 114532901
5-iodo-2-[(1-methylpyrazol-3-yl)methyl]isoindole-1,3-dione
CID 82882239
5-bromo-2-[3-(methylamino)propyl]isoindole-1,3-dione
CID 61351323
3-(1,3-dioxoisoindol-2-yl)propane-1-sulfonic acid
CID 3385233
4-iodo-2-(2-methylsulfonylethyl)isoindole-1,3-dione
CID 79785427
3-(1,3-dioxoisoindol-2-yl)-N,N-dimethylpropane-1-sulfonamide
CID 19261658
2-(3-tert-butylsulfonylpropyl)isoindole-1,3-dione
CID 163975331
5-methoxy-1-(3-methylsulfonylpropyl)indole-2,3-dione
CID 63191796
5-amino-2-(2-propan-2-ylsulfonylethyl)isoindole-1,3-dione
CID 106724648
5-amino-2-dodecylisoindole-1,3-dione
CID 100925036
5-amino-2-decylisoindole-1,3-dione
CID 132514130

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-(3-methylsulfonylpropyl)isoindole-1,3-dione?
The IUPAC name of 5-iodo-2-(3-methylsulfonylpropyl)isoindole-1,3-dione (CID 79784278) is 5-iodo-2-(3-methylsulfonylpropyl)isoindole-1,3-dione.
What is the SMILES notation for 5-iodo-2-(3-methylsulfonylpropyl)isoindole-1,3-dione?
The canonical SMILES for 5-iodo-2-(3-methylsulfonylpropyl)isoindole-1,3-dione is CS(=O)(=O)CCCN1C(=O)c2ccc(I)cc2C1=O.
What is the InChIKey of 5-iodo-2-(3-methylsulfonylpropyl)isoindole-1,3-dione?
The InChIKey is IOFZXTRSEQBHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12INO4S/c1-19(17,18)6-2-5-14-11(15)9-4-3-8(13)7-10(9)12(14)16/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 5-iodo-2-(3-methylsulfonylpropyl)isoindole-1,3-dione?
5-iodo-2-(3-methylsulfonylpropyl)isoindole-1,3-dione has a molecular weight of 393.20 g/mol, XLogP of 1.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-(3-methylsulfonylpropyl)isoindole-1,3-dione is sourced from PubChem (CID 79784278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).