5-bromo-2-[2-(sulfanylmethyl)pentyl]isoindole-1,3-dione

C14H16BrNO2S — CID 106674953

IUPAC5-bromo-2-[2-(sulfanylmethyl)pentyl]isoindole-1,3-dione
SMILESCCCC(CS)CN1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C14H16BrNO2S/c1-2-3-9(8-19)7-16-13(17)11-5-4-10(15)6-12(11)14(16)18/h4-6,9,19H,2-3,7-8H2,1H3
InChIKeyGDJZHICSEWCDHY-UHFFFAOYSA-N
MW342.26 g/mol
LogP3.39
Rot. Bonds5

About 5-bromo-2-[2-(sulfanylmethyl)pentyl]isoindole-1,3-dione

5-bromo-2-[2-(sulfanylmethyl)pentyl]isoindole-1,3-dione (PubChem CID 106674953) has the molecular formula C14H16BrNO2S and a molecular weight of 342.26 g/mol. Its IUPAC name is 5-bromo-2-[2-(sulfanylmethyl)pentyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-bromo-2-[2-(sulfanylmethyl)pentyl]isoindole-1,3-dione
PubChem CID106674953
Molecular FormulaC14H16BrNO2S
Molecular Weight342.26 g/mol
Exact Mass341.01
IUPAC Name5-bromo-2-[2-(sulfanylmethyl)pentyl]isoindole-1,3-dione
SMILESCCCC(CS)CN1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C14H16BrNO2S/c1-2-3-9(8-19)7-16-13(17)11-5-4-10(15)6-12(11)14(16)18/h4-6,9,19H,2-3,7-8H2,1H3
InChIKeyGDJZHICSEWCDHY-UHFFFAOYSA-N
XLogP3.39
TPSA37.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.26
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

6-bromo-1-[2-(bromomethyl)pentyl]indole-2,3-dione
CID 65010965
2-[2-(2-hydroxyethyl)pentyl]-5-methylisoindole-1,3-dione
CID 106116970
5-bromo-2-(3-chloro-2-hydroxypropyl)isoindole-1,3-dione
CID 106674733
3-(5-bromo-1,3-dioxoisoindol-2-yl)-2-methylpropanethioamide
CID 55102527
5-bromo-2-[(E)-4-sulfanylbut-2-enyl]isoindole-1,3-dione
CID 106674951
5-bromo-2-[2-hydroxy-3-(2-methylpropylamino)propyl]isoindole-1,3-dione
CID 106674760
5-bromo-2-[3-(tert-butylamino)-2-methylpropyl]isoindole-1,3-dione
CID 106674831
5-bromo-2-(2-oxopropyl)isoindole-1,3-dione
CID 71186577
ethyl 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate
CID 698673
1-[2-(bromomethyl)pentyl]-7-methylindole-2,3-dione
CID 65010859
6,13-bis(2-ethylhexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 16717830
5-bromo-2-(1-hydroxybutan-2-yl)isoindole-1,3-dione
CID 61208289

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-(sulfanylmethyl)pentyl]isoindole-1,3-dione?
The IUPAC name of 5-bromo-2-[2-(sulfanylmethyl)pentyl]isoindole-1,3-dione (CID 106674953) is 5-bromo-2-[2-(sulfanylmethyl)pentyl]isoindole-1,3-dione.
What is the SMILES notation for 5-bromo-2-[2-(sulfanylmethyl)pentyl]isoindole-1,3-dione?
The canonical SMILES for 5-bromo-2-[2-(sulfanylmethyl)pentyl]isoindole-1,3-dione is CCCC(CS)CN1C(=O)c2ccc(Br)cc2C1=O.
What is the InChIKey of 5-bromo-2-[2-(sulfanylmethyl)pentyl]isoindole-1,3-dione?
The InChIKey is GDJZHICSEWCDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO2S/c1-2-3-9(8-19)7-16-13(17)11-5-4-10(15)6-12(11)14(16)18/h4-6,9,19H,2-3,7-8H2,1H3.
What are the key properties of 5-bromo-2-[2-(sulfanylmethyl)pentyl]isoindole-1,3-dione?
5-bromo-2-[2-(sulfanylmethyl)pentyl]isoindole-1,3-dione has a molecular weight of 342.26 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-(sulfanylmethyl)pentyl]isoindole-1,3-dione is sourced from PubChem (CID 106674953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).