[2-(1,3-benzothiazol-2-yloctasulfanyl)-5-methylphenyl]-trimethoxysilane

C17H19NO3S9Si — CID 21479771

IUPAC[2-(1,3-benzothiazol-2-yloctasulfanyl)-5-methylphenyl]-trimethoxysilane
SMILESCO[Si](OC)(OC)c1cc(C)ccc1SSSSSSSSc1nc2ccccc2s1
InChIInChI=1S/C17H19NO3S9Si/c1-12-9-10-15(16(11-12)31(19-2,20-3)21-4)23-25-27-29-30-28-26-24-17-18-13-7-5-6-8-14(13)22-17/h5-11H,1-4H3
InChIKeyOKLPBEXFGFSIEG-UHFFFAOYSA-N
MW602.03 g/mol
LogP8.38
Rot. Bonds13

About [2-(1,3-benzothiazol-2-yloctasulfanyl)-5-methylphenyl]-trimethoxysilane

[2-(1,3-benzothiazol-2-yloctasulfanyl)-5-methylphenyl]-trimethoxysilane (PubChem CID 21479771) has the molecular formula C17H19NO3S9Si and a molecular weight of 602.03 g/mol. Its IUPAC name is [2-(1,3-benzothiazol-2-yloctasulfanyl)-5-methylphenyl]-trimethoxysilane.

Molecular Properties

Compound Name[2-(1,3-benzothiazol-2-yloctasulfanyl)-5-methylphenyl]-trimethoxysilane
PubChem CID21479771
Molecular FormulaC17H19NO3S9Si
Molecular Weight602.03 g/mol
Exact Mass600.86
IUPAC Name[2-(1,3-benzothiazol-2-yloctasulfanyl)-5-methylphenyl]-trimethoxysilane
SMILESCO[Si](OC)(OC)c1cc(C)ccc1SSSSSSSSc1nc2ccccc2s1
InChIInChI=1S/C17H19NO3S9Si/c1-12-9-10-15(16(11-12)31(19-2,20-3)21-4)23-25-27-29-30-28-26-24-17-18-13-7-5-6-8-14(13)22-17/h5-11H,1-4H3
InChIKeyOKLPBEXFGFSIEG-UHFFFAOYSA-N
XLogP8.38
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500602.03
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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

[2-(1,3-benzothiazol-2-ylhexasulfanyl)-5-methylphenyl]-triethoxysilane
CID 21480007
3-[2-(1,3-benzothiazol-2-yltrisulfanyl)-5-methylphenyl]propyl-trimethoxysilane
CID 21479973
[3-(1,3-benzothiazol-2-yltrisulfanyl)-2-propylphenyl]-trimethoxysilane
CID 21479908
3-[2-(1,3-benzothiazol-2-ylheptasulfanyl)-5-methylphenyl]propyl-triethoxysilane
CID 21479869
2-[[4-(1,3-benzothiazol-2-yldisulfanyl)naphthalen-1-yl]disulfanyl]-1,3-benzothiazole
CID 18349403
4-(1,3-benzothiazol-2-yltetrasulfanyl)butyl-trimethoxysilane
CID 54109988
2-[4-methyl-2-(trifluoromethyl)phenyl]sulfanyl-1,3-benzothiazole
CID 58990212
2-(1,3-benzothiazol-2-ylhexasulfanyl)ethyl-tripropoxysilane
CID 54206836
N-(1,3-benzothiazol-2-yldisulfanyl)-N-propan-2-ylpropan-2-amine
CID 21441515
2-(3,7-dimethylquinolin-2-yl)sulfanyl-1,3-benzothiazole
CID 2313642
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,4-dimethylphenyl)ethanamine
CID 64615749
methyl 2-(1,3-benzothiazol-2-yldisulfanyl)benzoate
CID 154095948

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzothiazol-2-yloctasulfanyl)-5-methylphenyl]-trimethoxysilane?
The IUPAC name of [2-(1,3-benzothiazol-2-yloctasulfanyl)-5-methylphenyl]-trimethoxysilane (CID 21479771) is [2-(1,3-benzothiazol-2-yloctasulfanyl)-5-methylphenyl]-trimethoxysilane.
What is the SMILES notation for [2-(1,3-benzothiazol-2-yloctasulfanyl)-5-methylphenyl]-trimethoxysilane?
The canonical SMILES for [2-(1,3-benzothiazol-2-yloctasulfanyl)-5-methylphenyl]-trimethoxysilane is CO[Si](OC)(OC)c1cc(C)ccc1SSSSSSSSc1nc2ccccc2s1.
What is the InChIKey of [2-(1,3-benzothiazol-2-yloctasulfanyl)-5-methylphenyl]-trimethoxysilane?
The InChIKey is OKLPBEXFGFSIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S9Si/c1-12-9-10-15(16(11-12)31(19-2,20-3)21-4)23-25-27-29-30-28-26-24-17-18-13-7-5-6-8-14(13)22-17/h5-11H,1-4H3.
What are the key properties of [2-(1,3-benzothiazol-2-yloctasulfanyl)-5-methylphenyl]-trimethoxysilane?
[2-(1,3-benzothiazol-2-yloctasulfanyl)-5-methylphenyl]-trimethoxysilane has a molecular weight of 602.03 g/mol, XLogP of 8.38, 13 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzothiazol-2-yloctasulfanyl)-5-methylphenyl]-trimethoxysilane is sourced from PubChem (CID 21479771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).