[3-(1,3-benzothiazol-2-yltrisulfanyl)-2-propylphenyl]-trimethoxysilane

C19H23NO3S4Si — CID 21479908

IUPAC[3-(1,3-benzothiazol-2-yltrisulfanyl)-2-propylphenyl]-trimethoxysilane
SMILESCCCc1c(SSSc2nc3ccccc3s2)cccc1[Si](OC)(OC)OC
InChIInChI=1S/C19H23NO3S4Si/c1-5-9-14-16(12-8-13-18(14)28(21-2,22-3)23-4)25-27-26-19-20-15-10-6-7-11-17(15)24-19/h6-8,10-13H,5,9H2,1-4H3
InChIKeyHPYOPMFBMQATQA-UHFFFAOYSA-N
MW469.75 g/mol
LogP5.78
Rot. Bonds10

About [3-(1,3-benzothiazol-2-yltrisulfanyl)-2-propylphenyl]-trimethoxysilane

[3-(1,3-benzothiazol-2-yltrisulfanyl)-2-propylphenyl]-trimethoxysilane (PubChem CID 21479908) has the molecular formula C19H23NO3S4Si and a molecular weight of 469.75 g/mol. Its IUPAC name is [3-(1,3-benzothiazol-2-yltrisulfanyl)-2-propylphenyl]-trimethoxysilane.

Molecular Properties

Compound Name[3-(1,3-benzothiazol-2-yltrisulfanyl)-2-propylphenyl]-trimethoxysilane
PubChem CID21479908
Molecular FormulaC19H23NO3S4Si
Molecular Weight469.75 g/mol
Exact Mass469.03
IUPAC Name[3-(1,3-benzothiazol-2-yltrisulfanyl)-2-propylphenyl]-trimethoxysilane
SMILESCCCc1c(SSSc2nc3ccccc3s2)cccc1[Si](OC)(OC)OC
InChIInChI=1S/C19H23NO3S4Si/c1-5-9-14-16(12-8-13-18(14)28(21-2,22-3)23-4)25-27-26-19-20-15-10-6-7-11-17(15)24-19/h6-8,10-13H,5,9H2,1-4H3
InChIKeyHPYOPMFBMQATQA-UHFFFAOYSA-N
XLogP5.78
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.75
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[3-(1,3-benzothiazol-2-yldisulfanyl)-2-propylphenyl]-triethoxysilane
CID 21479876
[2-(1,3-benzothiazol-2-yloctasulfanyl)-5-methylphenyl]-trimethoxysilane
CID 21479771
3-[2-(1,3-benzothiazol-2-yltrisulfanyl)-5-methylphenyl]propyl-trimethoxysilane
CID 21479973
3-[2-(1,3-benzothiazol-2-yltrisulfanyl)phenyl]propyl-triethoxysilane
CID 54262910
[2-(1,3-benzothiazol-2-ylhexasulfanyl)-5-methylphenyl]-triethoxysilane
CID 21480007
4-(1,3-benzothiazol-2-yltetrasulfanyl)butyl-trimethoxysilane
CID 54109988
2-(1,3-benzothiazol-2-ylhexasulfanyl)ethyl-tripropoxysilane
CID 54206836
2-[[4-(1,3-benzothiazol-2-yldisulfanyl)naphthalen-1-yl]disulfanyl]-1,3-benzothiazole
CID 18349403
3-[2-(1,3-benzothiazol-2-ylheptasulfanyl)-5-methylphenyl]propyl-triethoxysilane
CID 21479869
1-(1,3-benzothiazol-2-yltrisulfanyl)propan-2-yl-trioctoxysilane
CID 21479987
2-[[(E)-2-methylbut-2-enyl]trisulfanyl]-1,3-benzothiazole
CID 137470114
methyl 2-(1,3-benzothiazol-2-yldisulfanyl)benzoate
CID 154095948

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzothiazol-2-yltrisulfanyl)-2-propylphenyl]-trimethoxysilane?
The IUPAC name of [3-(1,3-benzothiazol-2-yltrisulfanyl)-2-propylphenyl]-trimethoxysilane (CID 21479908) is [3-(1,3-benzothiazol-2-yltrisulfanyl)-2-propylphenyl]-trimethoxysilane.
What is the SMILES notation for [3-(1,3-benzothiazol-2-yltrisulfanyl)-2-propylphenyl]-trimethoxysilane?
The canonical SMILES for [3-(1,3-benzothiazol-2-yltrisulfanyl)-2-propylphenyl]-trimethoxysilane is CCCc1c(SSSc2nc3ccccc3s2)cccc1[Si](OC)(OC)OC.
What is the InChIKey of [3-(1,3-benzothiazol-2-yltrisulfanyl)-2-propylphenyl]-trimethoxysilane?
The InChIKey is HPYOPMFBMQATQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3S4Si/c1-5-9-14-16(12-8-13-18(14)28(21-2,22-3)23-4)25-27-26-19-20-15-10-6-7-11-17(15)24-19/h6-8,10-13H,5,9H2,1-4H3.
What are the key properties of [3-(1,3-benzothiazol-2-yltrisulfanyl)-2-propylphenyl]-trimethoxysilane?
[3-(1,3-benzothiazol-2-yltrisulfanyl)-2-propylphenyl]-trimethoxysilane has a molecular weight of 469.75 g/mol, XLogP of 5.78, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-benzothiazol-2-yltrisulfanyl)-2-propylphenyl]-trimethoxysilane is sourced from PubChem (CID 21479908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).