2-[6-[6-(1,3-dioxoisoindol-2-yl)hexyldisulfanyl]hexyl]isoindole-1,3-dione

C28H32N2O4S2 — CID 15499684

IUPAC2-[6-[6-(1,3-dioxoisoindol-2-yl)hexyldisulfanyl]hexyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCCCSSCCCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C28H32N2O4S2/c31-25-21-13-5-6-14-22(21)26(32)29(25)17-9-1-3-11-19-35-36-20-12-4-2-10-18-30-27(33)23-15-7-8-16-24(23)28(30)34/h5-8,13-16H,1-4,9-12,17-20H2
InChIKeyVYKMSQBHOUTCSF-UHFFFAOYSA-N
MW524.71 g/mol
LogP6.08
Rot. Bonds15

About 2-[6-[6-(1,3-dioxoisoindol-2-yl)hexyldisulfanyl]hexyl]isoindole-1,3-dione

2-[6-[6-(1,3-dioxoisoindol-2-yl)hexyldisulfanyl]hexyl]isoindole-1,3-dione (PubChem CID 15499684) has the molecular formula C28H32N2O4S2 and a molecular weight of 524.71 g/mol. Its IUPAC name is 2-[6-[6-(1,3-dioxoisoindol-2-yl)hexyldisulfanyl]hexyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[6-[6-(1,3-dioxoisoindol-2-yl)hexyldisulfanyl]hexyl]isoindole-1,3-dione
PubChem CID15499684
Molecular FormulaC28H32N2O4S2
Molecular Weight524.71 g/mol
Exact Mass524.18
IUPAC Name2-[6-[6-(1,3-dioxoisoindol-2-yl)hexyldisulfanyl]hexyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCCCSSCCCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C28H32N2O4S2/c31-25-21-13-5-6-14-22(21)26(32)29(25)17-9-1-3-11-19-35-36-20-12-4-2-10-18-30-27(33)23-15-7-8-16-24(23)28(30)34/h5-8,13-16H,1-4,9-12,17-20H2
InChIKeyVYKMSQBHOUTCSF-UHFFFAOYSA-N
XLogP6.08
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.71
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[6-[6-(1,3-dioxoisoindol-2-yl)hexyldisulfanyl]hexyl]isoindole-1,3-dione with MolForge

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Related Compounds

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
2-(7-propylsulfanylheptyl)isoindole-1,3-dione
CID 139959295
CID 88976080
CID 88976080
2-(7-bromoheptyl)isoindole-1,3-dione;2-(8-bromooctyl)isoindole-1,3-dione
CID 19698937
2-(7-naphthalen-1-ylsulfanylheptyl)isoindole-1,3-dione
CID 139959390
2-[4-(1,3-dihydroisoindol-2-yl)butyl]isoindole-1,3-dione
CID 127052466
5-(1,3-dioxoisoindol-2-yl)pentyl-triethylazanium
CID 26723330
tetrakis[4-(1,3-dioxoisoindol-2-yl)butyl]azanium
CID 10056713
2-(4-hydroxybutyl)isoindole-1,3-dione;2-(3-hydroxypropyl)isoindole-1,3-dione
CID 21468228
2-(6-methoxyhexyl)isoindole-1,3-dione
CID 14947433
2-[7-(dimethylamino)heptyl]isoindole-1,3-dione
CID 139959528

Frequently Asked Questions

What is the IUPAC name of 2-[6-[6-(1,3-dioxoisoindol-2-yl)hexyldisulfanyl]hexyl]isoindole-1,3-dione?
The IUPAC name of 2-[6-[6-(1,3-dioxoisoindol-2-yl)hexyldisulfanyl]hexyl]isoindole-1,3-dione (CID 15499684) is 2-[6-[6-(1,3-dioxoisoindol-2-yl)hexyldisulfanyl]hexyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[6-[6-(1,3-dioxoisoindol-2-yl)hexyldisulfanyl]hexyl]isoindole-1,3-dione?
The canonical SMILES for 2-[6-[6-(1,3-dioxoisoindol-2-yl)hexyldisulfanyl]hexyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCCCSSCCCCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[6-[6-(1,3-dioxoisoindol-2-yl)hexyldisulfanyl]hexyl]isoindole-1,3-dione?
The InChIKey is VYKMSQBHOUTCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O4S2/c31-25-21-13-5-6-14-22(21)26(32)29(25)17-9-1-3-11-19-35-36-20-12-4-2-10-18-30-27(33)23-15-7-8-16-24(23)28(30)34/h5-8,13-16H,1-4,9-12,17-20H2.
What are the key properties of 2-[6-[6-(1,3-dioxoisoindol-2-yl)hexyldisulfanyl]hexyl]isoindole-1,3-dione?
2-[6-[6-(1,3-dioxoisoindol-2-yl)hexyldisulfanyl]hexyl]isoindole-1,3-dione has a molecular weight of 524.71 g/mol, XLogP of 6.08, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[6-(1,3-dioxoisoindol-2-yl)hexyldisulfanyl]hexyl]isoindole-1,3-dione is sourced from PubChem (CID 15499684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).