2-(7-propylsulfanylheptyl)isoindole-1,3-dione

C18H25NO2S — CID 139959295

IUPAC2-(7-propylsulfanylheptyl)isoindole-1,3-dione
SMILESCCCSCCCCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H25NO2S/c1-2-13-22-14-9-5-3-4-8-12-19-17(20)15-10-6-7-11-16(15)18(19)21/h6-7,10-11H,2-5,8-9,12-14H2,1H3
InChIKeyPHLCJOGMVJTDSF-UHFFFAOYSA-N
MW319.47 g/mol
LogP4.38
Rot. Bonds10

About 2-(7-propylsulfanylheptyl)isoindole-1,3-dione

2-(7-propylsulfanylheptyl)isoindole-1,3-dione (PubChem CID 139959295) has the molecular formula C18H25NO2S and a molecular weight of 319.47 g/mol. Its IUPAC name is 2-(7-propylsulfanylheptyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(7-propylsulfanylheptyl)isoindole-1,3-dione
PubChem CID139959295
Molecular FormulaC18H25NO2S
Molecular Weight319.47 g/mol
Exact Mass319.16
IUPAC Name2-(7-propylsulfanylheptyl)isoindole-1,3-dione
SMILESCCCSCCCCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H25NO2S/c1-2-13-22-14-9-5-3-4-8-12-19-17(20)15-10-6-7-11-16(15)18(19)21/h6-7,10-11H,2-5,8-9,12-14H2,1H3
InChIKeyPHLCJOGMVJTDSF-UHFFFAOYSA-N
XLogP4.38
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 54.38
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

2-[6-[6-(1,3-dioxoisoindol-2-yl)hexyldisulfanyl]hexyl]isoindole-1,3-dione
CID 15499684
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
S-[5-(1,3-dioxoisoindol-2-yl)pentyl] ethanethioate
CID 87173921
5-(1,3-dioxoisoindol-2-yl)pentyl-triethylazanium
CID 26723330
2-(5-pentoxypentyl)isoindole-1,3-dione
CID 139959537
2-[2-(3-hydroxypropylsulfanyl)ethyl]isoindole-1,3-dione
CID 66115003
2-(5-methylhexadecyl)isoindole-1,3-dione
CID 70431675
hydron;2-propylisoindole-1,3-dione
CID 174827386
CID 88976080
CID 88976080
2-(7-bromoheptyl)isoindole-1,3-dione;2-(8-bromooctyl)isoindole-1,3-dione
CID 19698937
2-[7-(dimethylamino)heptyl]isoindole-1,3-dione
CID 139959528
2-(6-methoxyhexyl)isoindole-1,3-dione
CID 14947433

Frequently Asked Questions

What is the IUPAC name of 2-(7-propylsulfanylheptyl)isoindole-1,3-dione?
The IUPAC name of 2-(7-propylsulfanylheptyl)isoindole-1,3-dione (CID 139959295) is 2-(7-propylsulfanylheptyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(7-propylsulfanylheptyl)isoindole-1,3-dione?
The canonical SMILES for 2-(7-propylsulfanylheptyl)isoindole-1,3-dione is CCCSCCCCCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(7-propylsulfanylheptyl)isoindole-1,3-dione?
The InChIKey is PHLCJOGMVJTDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2S/c1-2-13-22-14-9-5-3-4-8-12-19-17(20)15-10-6-7-11-16(15)18(19)21/h6-7,10-11H,2-5,8-9,12-14H2,1H3.
What are the key properties of 2-(7-propylsulfanylheptyl)isoindole-1,3-dione?
2-(7-propylsulfanylheptyl)isoindole-1,3-dione has a molecular weight of 319.47 g/mol, XLogP of 4.38, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-propylsulfanylheptyl)isoindole-1,3-dione is sourced from PubChem (CID 139959295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).