2-(3-triethoxysilylpropylhexasulfanyl)isoindole-1,3-dione

C17H25NO5S6Si — CID 139813746

IUPAC2-(3-triethoxysilylpropylhexasulfanyl)isoindole-1,3-dione
SMILESCCO[Si](CCCSSSSSSN1C(=O)c2ccccc2C1=O)(OCC)OCC
InChIInChI=1S/C17H25NO5S6Si/c1-4-21-30(22-5-2,23-6-3)13-9-12-24-26-28-29-27-25-18-16(19)14-10-7-8-11-15(14)17(18)20/h7-8,10-11H,4-6,9,12-13H2,1-3H3
InChIKeyDWWQMNIGSQHYCD-UHFFFAOYSA-N
MW543.88 g/mol
LogP6.61
Rot. Bonds16

About 2-(3-triethoxysilylpropylhexasulfanyl)isoindole-1,3-dione

2-(3-triethoxysilylpropylhexasulfanyl)isoindole-1,3-dione (PubChem CID 139813746) has the molecular formula C17H25NO5S6Si and a molecular weight of 543.88 g/mol. Its IUPAC name is 2-(3-triethoxysilylpropylhexasulfanyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(3-triethoxysilylpropylhexasulfanyl)isoindole-1,3-dione
PubChem CID139813746
Molecular FormulaC17H25NO5S6Si
Molecular Weight543.88 g/mol
Exact Mass542.98
IUPAC Name2-(3-triethoxysilylpropylhexasulfanyl)isoindole-1,3-dione
SMILESCCO[Si](CCCSSSSSSN1C(=O)c2ccccc2C1=O)(OCC)OCC
InChIInChI=1S/C17H25NO5S6Si/c1-4-21-30(22-5-2,23-6-3)13-9-12-24-26-28-29-27-25-18-16(19)14-10-7-8-11-15(14)17(18)20/h7-8,10-11H,4-6,9,12-13H2,1-3H3
InChIKeyDWWQMNIGSQHYCD-UHFFFAOYSA-N
XLogP6.61
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500543.88
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-triethoxysilylpropylhexasulfanyl)isoindole-1,3-dione?
The IUPAC name of 2-(3-triethoxysilylpropylhexasulfanyl)isoindole-1,3-dione (CID 139813746) is 2-(3-triethoxysilylpropylhexasulfanyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(3-triethoxysilylpropylhexasulfanyl)isoindole-1,3-dione?
The canonical SMILES for 2-(3-triethoxysilylpropylhexasulfanyl)isoindole-1,3-dione is CCO[Si](CCCSSSSSSN1C(=O)c2ccccc2C1=O)(OCC)OCC.
What is the InChIKey of 2-(3-triethoxysilylpropylhexasulfanyl)isoindole-1,3-dione?
The InChIKey is DWWQMNIGSQHYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO5S6Si/c1-4-21-30(22-5-2,23-6-3)13-9-12-24-26-28-29-27-25-18-16(19)14-10-7-8-11-15(14)17(18)20/h7-8,10-11H,4-6,9,12-13H2,1-3H3.
What are the key properties of 2-(3-triethoxysilylpropylhexasulfanyl)isoindole-1,3-dione?
2-(3-triethoxysilylpropylhexasulfanyl)isoindole-1,3-dione has a molecular weight of 543.88 g/mol, XLogP of 6.61, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-triethoxysilylpropylhexasulfanyl)isoindole-1,3-dione is sourced from PubChem (CID 139813746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).