1-(1,3-benzothiazol-2-ylpentasulfanyl)propan-2-yl-trioctoxysilane

C34H61NO3S6Si — CID 54358202

IUPAC1-(1,3-benzothiazol-2-ylpentasulfanyl)propan-2-yl-trioctoxysilane
SMILESCCCCCCCCO[Si](OCCCCCCCC)(OCCCCCCCC)C(C)CSSSSSc1nc2ccccc2s1
InChIInChI=1S/C34H61NO3S6Si/c1-5-8-11-14-17-22-27-36-45(37-28-23-18-15-12-9-6-2,38-29-24-19-16-13-10-7-3)31(4)30-39-42-44-43-41-34-35-32-25-20-21-26-33(32)40-34/h20-21,25-26,31H,5-19,22-24,27-30H2,1-4H3
InChIKeyUKPRUHRPNNALML-UHFFFAOYSA-N
MW752.35 g/mol
LogP14.44
Rot. Bonds32

About 1-(1,3-benzothiazol-2-ylpentasulfanyl)propan-2-yl-trioctoxysilane

1-(1,3-benzothiazol-2-ylpentasulfanyl)propan-2-yl-trioctoxysilane (PubChem CID 54358202) has the molecular formula C34H61NO3S6Si and a molecular weight of 752.35 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-ylpentasulfanyl)propan-2-yl-trioctoxysilane.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-ylpentasulfanyl)propan-2-yl-trioctoxysilane
PubChem CID54358202
Molecular FormulaC34H61NO3S6Si
Molecular Weight752.35 g/mol
Exact Mass751.27
IUPAC Name1-(1,3-benzothiazol-2-ylpentasulfanyl)propan-2-yl-trioctoxysilane
SMILESCCCCCCCCO[Si](OCCCCCCCC)(OCCCCCCCC)C(C)CSSSSSc1nc2ccccc2s1
InChIInChI=1S/C34H61NO3S6Si/c1-5-8-11-14-17-22-27-36-45(37-28-23-18-15-12-9-6-2,38-29-24-19-16-13-10-7-3)31(4)30-39-42-44-43-41-34-35-32-25-20-21-26-33(32)40-34/h20-21,25-26,31H,5-19,22-24,27-30H2,1-4H3
InChIKeyUKPRUHRPNNALML-UHFFFAOYSA-N
XLogP14.44
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds32
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.35
LogP ≤ 514.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

1-(1,3-benzothiazol-2-yltrisulfanyl)propan-2-yl-trioctoxysilane
CID 21479987
2-(1,3-benzothiazol-2-ylhexasulfanyl)ethyl-tripropoxysilane
CID 54206836
1-(1,3-benzothiazol-2-ylsulfanyl)tetradecan-2-ol
CID 66667655
2-(13,13,13-triethoxytridecyltetrasulfanyl)-1,3-benzothiazole
CID 151672568
2-ethylsulfanyl-1,3-benzothiazole;2-hexoxy-1,3-benzothiazole
CID 159562936
2-(1,3-benzothiazol-2-yl)propyl-trioctoxysilane
CID 173322755
4-(1,3-benzothiazol-2-yltetrasulfanyl)butyl-trimethoxysilane
CID 54109988
2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole;octadecanoic acid
CID 174976194
dodecyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 4149721
(2R)-1-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-ol
CID 100985330
3-[2-(1,3-benzothiazol-2-ylheptasulfanyl)-5-methylphenyl]propyl-triethoxysilane
CID 21479869
[2-(1,3-benzothiazol-2-ylhexasulfanyl)-5-methylphenyl]-triethoxysilane
CID 21480007

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-ylpentasulfanyl)propan-2-yl-trioctoxysilane?
The IUPAC name of 1-(1,3-benzothiazol-2-ylpentasulfanyl)propan-2-yl-trioctoxysilane (CID 54358202) is 1-(1,3-benzothiazol-2-ylpentasulfanyl)propan-2-yl-trioctoxysilane.
What is the SMILES notation for 1-(1,3-benzothiazol-2-ylpentasulfanyl)propan-2-yl-trioctoxysilane?
The canonical SMILES for 1-(1,3-benzothiazol-2-ylpentasulfanyl)propan-2-yl-trioctoxysilane is CCCCCCCCO[Si](OCCCCCCCC)(OCCCCCCCC)C(C)CSSSSSc1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-ylpentasulfanyl)propan-2-yl-trioctoxysilane?
The InChIKey is UKPRUHRPNNALML-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H61NO3S6Si/c1-5-8-11-14-17-22-27-36-45(37-28-23-18-15-12-9-6-2,38-29-24-19-16-13-10-7-3)31(4)30-39-42-44-43-41-34-35-32-25-20-21-26-33(32)40-34/h20-21,25-26,31H,5-19,22-24,27-30H2,1-4H3.
What are the key properties of 1-(1,3-benzothiazol-2-ylpentasulfanyl)propan-2-yl-trioctoxysilane?
1-(1,3-benzothiazol-2-ylpentasulfanyl)propan-2-yl-trioctoxysilane has a molecular weight of 752.35 g/mol, XLogP of 14.44, 32 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-ylpentasulfanyl)propan-2-yl-trioctoxysilane is sourced from PubChem (CID 54358202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).