2-(1,3-benzothiazol-2-yl)propyl-trioctoxysilane

C34H61NO3SSi — CID 173322755

IUPAC2-(1,3-benzothiazol-2-yl)propyl-trioctoxysilane
SMILESCCCCCCCCO[Si](CC(C)c1nc2ccccc2s1)(OCCCCCCCC)OCCCCCCCC
InChIInChI=1S/C34H61NO3SSi/c1-5-8-11-14-17-22-27-36-40(37-28-23-18-15-12-9-6-2,38-29-24-19-16-13-10-7-3)30-31(4)34-35-32-25-20-21-26-33(32)39-34/h20-21,25-26,31H,5-19,22-24,27-30H2,1-4H3
InChIKeyVAJGCHQUKXNOQB-UHFFFAOYSA-N
MW592.02 g/mol
LogP11.47
Rot. Bonds27

About 2-(1,3-benzothiazol-2-yl)propyl-trioctoxysilane

2-(1,3-benzothiazol-2-yl)propyl-trioctoxysilane (PubChem CID 173322755) has the molecular formula C34H61NO3SSi and a molecular weight of 592.02 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)propyl-trioctoxysilane.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)propyl-trioctoxysilane
PubChem CID173322755
Molecular FormulaC34H61NO3SSi
Molecular Weight592.02 g/mol
Exact Mass591.41
IUPAC Name2-(1,3-benzothiazol-2-yl)propyl-trioctoxysilane
SMILESCCCCCCCCO[Si](CC(C)c1nc2ccccc2s1)(OCCCCCCCC)OCCCCCCCC
InChIInChI=1S/C34H61NO3SSi/c1-5-8-11-14-17-22-27-36-40(37-28-23-18-15-12-9-6-2,38-29-24-19-16-13-10-7-3)30-31(4)34-35-32-25-20-21-26-33(32)39-34/h20-21,25-26,31H,5-19,22-24,27-30H2,1-4H3
InChIKeyVAJGCHQUKXNOQB-UHFFFAOYSA-N
XLogP11.47
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.02
LogP ≤ 511.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)propyl-trioctoxysilane?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)propyl-trioctoxysilane (CID 173322755) is 2-(1,3-benzothiazol-2-yl)propyl-trioctoxysilane.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)propyl-trioctoxysilane?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)propyl-trioctoxysilane is CCCCCCCCO[Si](CC(C)c1nc2ccccc2s1)(OCCCCCCCC)OCCCCCCCC.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)propyl-trioctoxysilane?
The InChIKey is VAJGCHQUKXNOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H61NO3SSi/c1-5-8-11-14-17-22-27-36-40(37-28-23-18-15-12-9-6-2,38-29-24-19-16-13-10-7-3)30-31(4)34-35-32-25-20-21-26-33(32)39-34/h20-21,25-26,31H,5-19,22-24,27-30H2,1-4H3.
What are the key properties of 2-(1,3-benzothiazol-2-yl)propyl-trioctoxysilane?
2-(1,3-benzothiazol-2-yl)propyl-trioctoxysilane has a molecular weight of 592.02 g/mol, XLogP of 11.47, 27 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)propyl-trioctoxysilane is sourced from PubChem (CID 173322755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).