2-[[3-(pentylsulfanylmethyl)phenyl]methyl]isoindole-1,3-dione

C21H23NO2S — CID 139959247

IUPAC2-[[3-(pentylsulfanylmethyl)phenyl]methyl]isoindole-1,3-dione
SMILESCCCCCSCc1cccc(CN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C21H23NO2S/c1-2-3-6-12-25-15-17-9-7-8-16(13-17)14-22-20(23)18-10-4-5-11-19(18)21(22)24/h4-5,7-11,13H,2-3,6,12,14-15H2,1H3
InChIKeyWAQXMUVXJFJRFQ-UHFFFAOYSA-N
MW353.49 g/mol
LogP4.91
Rot. Bonds8

About 2-[[3-(pentylsulfanylmethyl)phenyl]methyl]isoindole-1,3-dione

2-[[3-(pentylsulfanylmethyl)phenyl]methyl]isoindole-1,3-dione (PubChem CID 139959247) has the molecular formula C21H23NO2S and a molecular weight of 353.49 g/mol. Its IUPAC name is 2-[[3-(pentylsulfanylmethyl)phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[3-(pentylsulfanylmethyl)phenyl]methyl]isoindole-1,3-dione
PubChem CID139959247
Molecular FormulaC21H23NO2S
Molecular Weight353.49 g/mol
Exact Mass353.14
IUPAC Name2-[[3-(pentylsulfanylmethyl)phenyl]methyl]isoindole-1,3-dione
SMILESCCCCCSCc1cccc(CN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C21H23NO2S/c1-2-3-6-12-25-15-17-9-7-8-16(13-17)14-22-20(23)18-10-4-5-11-19(18)21(22)24/h4-5,7-11,13H,2-3,6,12,14-15H2,1H3
InChIKeyWAQXMUVXJFJRFQ-UHFFFAOYSA-N
XLogP4.91
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1,3-bis(octadecylsulfanylmethyl)benzene
CID 170908895
2-[[3-[di(docosyl)amino]phenyl]methyl]isoindole-1,3-dione
CID 142513858
2-[[2-(butylsulfanylmethyl)phenyl]methyl]isoindole-1,3-dione
CID 139958946
2-[[3-(propoxymethyl)phenyl]methyl]isoindole-1,3-dione
CID 139959284
2-(7-propylsulfanylheptyl)isoindole-1,3-dione
CID 139959295
2-[[4-(butylaminomethyl)phenyl]methyl]isoindole-1,3-dione
CID 139959294
2-[[3-[2-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]hydrazinyl]phenyl]methyl]isoindole-1,3-dione
CID 167064144
methyl 2-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]acetate
CID 22985467
2-[(4-propylphenyl)methyl]isoindole-1,3-dione
CID 118513791
3-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]propanoic acid
CID 18790661
2-[[3-[(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]methyl]isoindole-1,3-dione
CID 67138981
2-[[3-bromo-5-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]methyl]isoindole-1,3-dione
CID 15417918

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(pentylsulfanylmethyl)phenyl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[3-(pentylsulfanylmethyl)phenyl]methyl]isoindole-1,3-dione (CID 139959247) is 2-[[3-(pentylsulfanylmethyl)phenyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[3-(pentylsulfanylmethyl)phenyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[3-(pentylsulfanylmethyl)phenyl]methyl]isoindole-1,3-dione is CCCCCSCc1cccc(CN2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 2-[[3-(pentylsulfanylmethyl)phenyl]methyl]isoindole-1,3-dione?
The InChIKey is WAQXMUVXJFJRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2S/c1-2-3-6-12-25-15-17-9-7-8-16(13-17)14-22-20(23)18-10-4-5-11-19(18)21(22)24/h4-5,7-11,13H,2-3,6,12,14-15H2,1H3.
What are the key properties of 2-[[3-(pentylsulfanylmethyl)phenyl]methyl]isoindole-1,3-dione?
2-[[3-(pentylsulfanylmethyl)phenyl]methyl]isoindole-1,3-dione has a molecular weight of 353.49 g/mol, XLogP of 4.91, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(pentylsulfanylmethyl)phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 139959247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).