[3-(1,3-benzothiazol-2-yldisulfanyl)-2-propylphenyl]-triethoxysilane

C22H29NO3S3Si — CID 21479876

IUPAC[3-(1,3-benzothiazol-2-yldisulfanyl)-2-propylphenyl]-triethoxysilane
SMILESCCCc1c(SSc2nc3ccccc3s2)cccc1[Si](OCC)(OCC)OCC
InChIInChI=1S/C22H29NO3S3Si/c1-5-12-17-19(28-29-22-23-18-13-9-10-14-20(18)27-22)15-11-16-21(17)30(24-6-2,25-7-3)26-8-4/h9-11,13-16H,5-8,12H2,1-4H3
InChIKeyVZRVYUBFARDPSP-UHFFFAOYSA-N
MW479.77 g/mol
LogP6.30
Rot. Bonds12

About [3-(1,3-benzothiazol-2-yldisulfanyl)-2-propylphenyl]-triethoxysilane

[3-(1,3-benzothiazol-2-yldisulfanyl)-2-propylphenyl]-triethoxysilane (PubChem CID 21479876) has the molecular formula C22H29NO3S3Si and a molecular weight of 479.77 g/mol. Its IUPAC name is [3-(1,3-benzothiazol-2-yldisulfanyl)-2-propylphenyl]-triethoxysilane.

Molecular Properties

Compound Name[3-(1,3-benzothiazol-2-yldisulfanyl)-2-propylphenyl]-triethoxysilane
PubChem CID21479876
Molecular FormulaC22H29NO3S3Si
Molecular Weight479.77 g/mol
Exact Mass479.11
IUPAC Name[3-(1,3-benzothiazol-2-yldisulfanyl)-2-propylphenyl]-triethoxysilane
SMILESCCCc1c(SSc2nc3ccccc3s2)cccc1[Si](OCC)(OCC)OCC
InChIInChI=1S/C22H29NO3S3Si/c1-5-12-17-19(28-29-22-23-18-13-9-10-14-20(18)27-22)15-11-16-21(17)30(24-6-2,25-7-3)26-8-4/h9-11,13-16H,5-8,12H2,1-4H3
InChIKeyVZRVYUBFARDPSP-UHFFFAOYSA-N
XLogP6.30
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.77
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-yltrisulfanyl)-2-propylphenyl]-trimethoxysilane
CID 21479908
[2-(1,3-benzothiazol-2-ylhexasulfanyl)-5-methylphenyl]-triethoxysilane
CID 21480007
3-[2-(1,3-benzothiazol-2-yltrisulfanyl)phenyl]propyl-triethoxysilane
CID 54262910
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
methyl 2-(1,3-benzothiazol-2-yldisulfanyl)benzoate
CID 154095948
2-(1,3-benzothiazol-2-ylhexasulfanyl)ethyl-tripropoxysilane
CID 54206836
2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole;octadecanoic acid
CID 174976194
ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 60656316
2-(pent-1-en-3-yldisulfanyl)-1,3-benzothiazole
CID 59008381
2-[4-(1,3-benzothiazol-2-yldisulfanyl)butyldisulfanyl]-1,3-benzothiazole
CID 18349410
N-(1,3-benzothiazol-2-yldisulfanyl)-N-propan-2-ylpropan-2-amine
CID 21441515

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzothiazol-2-yldisulfanyl)-2-propylphenyl]-triethoxysilane?
The IUPAC name of [3-(1,3-benzothiazol-2-yldisulfanyl)-2-propylphenyl]-triethoxysilane (CID 21479876) is [3-(1,3-benzothiazol-2-yldisulfanyl)-2-propylphenyl]-triethoxysilane.
What is the SMILES notation for [3-(1,3-benzothiazol-2-yldisulfanyl)-2-propylphenyl]-triethoxysilane?
The canonical SMILES for [3-(1,3-benzothiazol-2-yldisulfanyl)-2-propylphenyl]-triethoxysilane is CCCc1c(SSc2nc3ccccc3s2)cccc1[Si](OCC)(OCC)OCC.
What is the InChIKey of [3-(1,3-benzothiazol-2-yldisulfanyl)-2-propylphenyl]-triethoxysilane?
The InChIKey is VZRVYUBFARDPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO3S3Si/c1-5-12-17-19(28-29-22-23-18-13-9-10-14-20(18)27-22)15-11-16-21(17)30(24-6-2,25-7-3)26-8-4/h9-11,13-16H,5-8,12H2,1-4H3.
What are the key properties of [3-(1,3-benzothiazol-2-yldisulfanyl)-2-propylphenyl]-triethoxysilane?
[3-(1,3-benzothiazol-2-yldisulfanyl)-2-propylphenyl]-triethoxysilane has a molecular weight of 479.77 g/mol, XLogP of 6.30, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-benzothiazol-2-yldisulfanyl)-2-propylphenyl]-triethoxysilane is sourced from PubChem (CID 21479876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).