2-(1,3-benzothiazol-2-ylhexasulfanyl)ethyl-tripropoxysilane

C18H29NO3S7Si — CID 54206836

IUPAC2-(1,3-benzothiazol-2-ylhexasulfanyl)ethyl-tripropoxysilane
SMILESCCCO[Si](CCSSSSSSc1nc2ccccc2s1)(OCCC)OCCC
InChIInChI=1S/C18H29NO3S7Si/c1-4-11-20-30(21-12-5-2,22-13-6-3)15-14-23-26-28-29-27-25-18-19-16-9-7-8-10-17(16)24-18/h7-10H,4-6,11-15H2,1-3H3
InChIKeyPTBTZZOMSGKWAE-UHFFFAOYSA-N
MW559.99 g/mol
LogP8.85
Rot. Bonds18

About 2-(1,3-benzothiazol-2-ylhexasulfanyl)ethyl-tripropoxysilane

2-(1,3-benzothiazol-2-ylhexasulfanyl)ethyl-tripropoxysilane (PubChem CID 54206836) has the molecular formula C18H29NO3S7Si and a molecular weight of 559.99 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylhexasulfanyl)ethyl-tripropoxysilane.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylhexasulfanyl)ethyl-tripropoxysilane
PubChem CID54206836
Molecular FormulaC18H29NO3S7Si
Molecular Weight559.99 g/mol
Exact Mass559.00
IUPAC Name2-(1,3-benzothiazol-2-ylhexasulfanyl)ethyl-tripropoxysilane
SMILESCCCO[Si](CCSSSSSSc1nc2ccccc2s1)(OCCC)OCCC
InChIInChI=1S/C18H29NO3S7Si/c1-4-11-20-30(21-12-5-2,22-13-6-3)15-14-23-26-28-29-27-25-18-19-16-9-7-8-10-17(16)24-18/h7-10H,4-6,11-15H2,1-3H3
InChIKeyPTBTZZOMSGKWAE-UHFFFAOYSA-N
XLogP8.85
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500559.99
LogP ≤ 58.85
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'}

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Related Compounds

4-(1,3-benzothiazol-2-yltetrasulfanyl)butyl-trimethoxysilane
CID 54109988
2-(13,13,13-triethoxytridecyltetrasulfanyl)-1,3-benzothiazole
CID 151672568
1-(1,3-benzothiazol-2-ylpentasulfanyl)propan-2-yl-trioctoxysilane
CID 54358202
3-[2-(1,3-benzothiazol-2-ylheptasulfanyl)-5-methylphenyl]propyl-triethoxysilane
CID 21479869
3-[2-(1,3-benzothiazol-2-yltrisulfanyl)phenyl]propyl-triethoxysilane
CID 54262910
1-(1,3-benzothiazol-2-yltrisulfanyl)propan-2-yl-trioctoxysilane
CID 21479987
2-[4-(1,3-benzothiazol-2-yldisulfanyl)butyldisulfanyl]-1,3-benzothiazole
CID 18349410
[2-(1,3-benzothiazol-2-ylhexasulfanyl)-5-methylphenyl]-triethoxysilane
CID 21480007
2-[[(E)-2-methylbut-2-enyl]trisulfanyl]-1,3-benzothiazole
CID 137470114
[3-(1,3-benzothiazol-2-yltrisulfanyl)-2-propylphenyl]-trimethoxysilane
CID 21479908
3-[2-(1,3-benzothiazol-2-yltrisulfanyl)-5-methylphenyl]propyl-trimethoxysilane
CID 21479973
[3-(1,3-benzothiazol-2-yldisulfanyl)-2-propylphenyl]-triethoxysilane
CID 21479876

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylhexasulfanyl)ethyl-tripropoxysilane?
The IUPAC name of 2-(1,3-benzothiazol-2-ylhexasulfanyl)ethyl-tripropoxysilane (CID 54206836) is 2-(1,3-benzothiazol-2-ylhexasulfanyl)ethyl-tripropoxysilane.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylhexasulfanyl)ethyl-tripropoxysilane?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylhexasulfanyl)ethyl-tripropoxysilane is CCCO[Si](CCSSSSSSc1nc2ccccc2s1)(OCCC)OCCC.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylhexasulfanyl)ethyl-tripropoxysilane?
The InChIKey is PTBTZZOMSGKWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO3S7Si/c1-4-11-20-30(21-12-5-2,22-13-6-3)15-14-23-26-28-29-27-25-18-19-16-9-7-8-10-17(16)24-18/h7-10H,4-6,11-15H2,1-3H3.
What are the key properties of 2-(1,3-benzothiazol-2-ylhexasulfanyl)ethyl-tripropoxysilane?
2-(1,3-benzothiazol-2-ylhexasulfanyl)ethyl-tripropoxysilane has a molecular weight of 559.99 g/mol, XLogP of 8.85, 18 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylhexasulfanyl)ethyl-tripropoxysilane is sourced from PubChem (CID 54206836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).