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

C34H61NO3S4Si — CID 21479987

IUPAC1-(1,3-benzothiazol-2-yltrisulfanyl)propan-2-yl-trioctoxysilane
SMILESCCCCCCCCO[Si](OCCCCCCCC)(OCCCCCCCC)C(C)CSSSc1nc2ccccc2s1
InChIInChI=1S/C34H61NO3S4Si/c1-5-8-11-14-17-22-27-36-43(37-28-23-18-15-12-9-6-2,38-29-24-19-16-13-10-7-3)31(4)30-39-42-41-34-35-32-25-20-21-26-33(32)40-34/h20-21,25-26,31H,5-19,22-24,27-30H2,1-4H3
InChIKeySKQNWQQSMPUNOP-UHFFFAOYSA-N
MW688.22 g/mol
LogP13.15
Rot. Bonds30

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

1-(1,3-benzothiazol-2-yltrisulfanyl)propan-2-yl-trioctoxysilane (PubChem CID 21479987) has the molecular formula C34H61NO3S4Si and a molecular weight of 688.22 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yltrisulfanyl)propan-2-yl-trioctoxysilane.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yltrisulfanyl)propan-2-yl-trioctoxysilane
PubChem CID21479987
Molecular FormulaC34H61NO3S4Si
Molecular Weight688.22 g/mol
Exact Mass687.33
IUPAC Name1-(1,3-benzothiazol-2-yltrisulfanyl)propan-2-yl-trioctoxysilane
SMILESCCCCCCCCO[Si](OCCCCCCCC)(OCCCCCCCC)C(C)CSSSc1nc2ccccc2s1
InChIInChI=1S/C34H61NO3S4Si/c1-5-8-11-14-17-22-27-36-43(37-28-23-18-15-12-9-6-2,38-29-24-19-16-13-10-7-3)31(4)30-39-42-41-34-35-32-25-20-21-26-33(32)40-34/h20-21,25-26,31H,5-19,22-24,27-30H2,1-4H3
InChIKeySKQNWQQSMPUNOP-UHFFFAOYSA-N
XLogP13.15
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds30
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.22
LogP ≤ 513.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-ylpentasulfanyl)propan-2-yl-trioctoxysilane
CID 54358202
1-(1,3-benzothiazol-2-ylsulfanyl)tetradecan-2-ol
CID 66667655
2-ethylsulfanyl-1,3-benzothiazole;2-hexoxy-1,3-benzothiazole
CID 159562936
2-(1,3-benzothiazol-2-yl)propyl-trioctoxysilane
CID 173322755
2-(1,3-benzothiazol-2-ylhexasulfanyl)ethyl-tripropoxysilane
CID 54206836
2-[[(E)-2-methylbut-2-enyl]trisulfanyl]-1,3-benzothiazole
CID 137470114
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-yltrisulfanyl)phenyl]propyl-triethoxysilane
CID 54262910
2-[4-(1,3-benzothiazol-2-yldisulfanyl)butyldisulfanyl]-1,3-benzothiazole
CID 18349410
N-[2-(1,3-benzothiazol-2-ylsulfanyl)propyl]pentan-1-amine
CID 62578544

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yltrisulfanyl)propan-2-yl-trioctoxysilane?
The IUPAC name of 1-(1,3-benzothiazol-2-yltrisulfanyl)propan-2-yl-trioctoxysilane (CID 21479987) is 1-(1,3-benzothiazol-2-yltrisulfanyl)propan-2-yl-trioctoxysilane.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yltrisulfanyl)propan-2-yl-trioctoxysilane?
The canonical SMILES for 1-(1,3-benzothiazol-2-yltrisulfanyl)propan-2-yl-trioctoxysilane is CCCCCCCCO[Si](OCCCCCCCC)(OCCCCCCCC)C(C)CSSSc1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yltrisulfanyl)propan-2-yl-trioctoxysilane?
The InChIKey is SKQNWQQSMPUNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H61NO3S4Si/c1-5-8-11-14-17-22-27-36-43(37-28-23-18-15-12-9-6-2,38-29-24-19-16-13-10-7-3)31(4)30-39-42-41-34-35-32-25-20-21-26-33(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-yltrisulfanyl)propan-2-yl-trioctoxysilane?
1-(1,3-benzothiazol-2-yltrisulfanyl)propan-2-yl-trioctoxysilane has a molecular weight of 688.22 g/mol, XLogP of 13.15, 30 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yltrisulfanyl)propan-2-yl-trioctoxysilane is sourced from PubChem (CID 21479987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).