3-[2-(1,3-benzothiazol-2-ylheptasulfanyl)-5-methylphenyl]propyl-triethoxysilane

C23H31NO3S8Si — CID 21479869

IUPAC3-[2-(1,3-benzothiazol-2-ylheptasulfanyl)-5-methylphenyl]propyl-triethoxysilane
SMILESCCO[Si](CCCc1cc(C)ccc1SSSSSSSc1nc2ccccc2s1)(OCC)OCC
InChIInChI=1S/C23H31NO3S8Si/c1-5-25-36(26-6-2,27-7-3)16-10-11-19-17-18(4)14-15-21(19)29-31-33-35-34-32-30-23-24-20-12-8-9-13-22(20)28-23/h8-9,12-15,17H,5-7,10-11,16H2,1-4H3
InChIKeyNXLXVCDULWLXIA-UHFFFAOYSA-N
MW654.13 g/mol
LogP10.63
Rot. Bonds18

About 3-[2-(1,3-benzothiazol-2-ylheptasulfanyl)-5-methylphenyl]propyl-triethoxysilane

3-[2-(1,3-benzothiazol-2-ylheptasulfanyl)-5-methylphenyl]propyl-triethoxysilane (PubChem CID 21479869) has the molecular formula C23H31NO3S8Si and a molecular weight of 654.13 g/mol. Its IUPAC name is 3-[2-(1,3-benzothiazol-2-ylheptasulfanyl)-5-methylphenyl]propyl-triethoxysilane.

Molecular Properties

Compound Name3-[2-(1,3-benzothiazol-2-ylheptasulfanyl)-5-methylphenyl]propyl-triethoxysilane
PubChem CID21479869
Molecular FormulaC23H31NO3S8Si
Molecular Weight654.13 g/mol
Exact Mass652.98
IUPAC Name3-[2-(1,3-benzothiazol-2-ylheptasulfanyl)-5-methylphenyl]propyl-triethoxysilane
SMILESCCO[Si](CCCc1cc(C)ccc1SSSSSSSc1nc2ccccc2s1)(OCC)OCC
InChIInChI=1S/C23H31NO3S8Si/c1-5-25-36(26-6-2,27-7-3)16-10-11-19-17-18(4)14-15-21(19)29-31-33-35-34-32-30-23-24-20-12-8-9-13-22(20)28-23/h8-9,12-15,17H,5-7,10-11,16H2,1-4H3
InChIKeyNXLXVCDULWLXIA-UHFFFAOYSA-N
XLogP10.63
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500654.13
LogP ≤ 510.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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

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
[2-(1,3-benzothiazol-2-yloctasulfanyl)-5-methylphenyl]-trimethoxysilane
CID 21479771
2-(1,3-benzothiazol-2-ylhexasulfanyl)ethyl-tripropoxysilane
CID 54206836
4-(1,3-benzothiazol-2-yltetrasulfanyl)butyl-trimethoxysilane
CID 54109988
2-[3-(1,3-benzothiazol-2-yl)-4-[[2-(1,3-benzothiazol-2-yl)-4-(2-triethoxysilylethyl)phenyl]disulfanyl]phenyl]ethyl-triethoxysilane
CID 57007452
[3-(1,3-benzothiazol-2-yldisulfanyl)-2-propylphenyl]-triethoxysilane
CID 21479876
[3-(1,3-benzothiazol-2-yl)-3-[[1-(1,3-benzothiazol-2-yl)-3-triethoxysilylpropyl]disulfanyl]propyl]-triethoxysilane
CID 57142754
1-(1,3-benzothiazol-2-ylpentasulfanyl)propan-2-yl-trioctoxysilane
CID 54358202
[3-(1,3-benzothiazol-2-yltrisulfanyl)-2-propylphenyl]-trimethoxysilane
CID 21479908
1-(1,3-benzothiazol-2-yltrisulfanyl)propan-2-yl-trioctoxysilane
CID 21479987

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-benzothiazol-2-ylheptasulfanyl)-5-methylphenyl]propyl-triethoxysilane?
The IUPAC name of 3-[2-(1,3-benzothiazol-2-ylheptasulfanyl)-5-methylphenyl]propyl-triethoxysilane (CID 21479869) is 3-[2-(1,3-benzothiazol-2-ylheptasulfanyl)-5-methylphenyl]propyl-triethoxysilane.
What is the SMILES notation for 3-[2-(1,3-benzothiazol-2-ylheptasulfanyl)-5-methylphenyl]propyl-triethoxysilane?
The canonical SMILES for 3-[2-(1,3-benzothiazol-2-ylheptasulfanyl)-5-methylphenyl]propyl-triethoxysilane is CCO[Si](CCCc1cc(C)ccc1SSSSSSSc1nc2ccccc2s1)(OCC)OCC.
What is the InChIKey of 3-[2-(1,3-benzothiazol-2-ylheptasulfanyl)-5-methylphenyl]propyl-triethoxysilane?
The InChIKey is NXLXVCDULWLXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO3S8Si/c1-5-25-36(26-6-2,27-7-3)16-10-11-19-17-18(4)14-15-21(19)29-31-33-35-34-32-30-23-24-20-12-8-9-13-22(20)28-23/h8-9,12-15,17H,5-7,10-11,16H2,1-4H3.
What are the key properties of 3-[2-(1,3-benzothiazol-2-ylheptasulfanyl)-5-methylphenyl]propyl-triethoxysilane?
3-[2-(1,3-benzothiazol-2-ylheptasulfanyl)-5-methylphenyl]propyl-triethoxysilane has a molecular weight of 654.13 g/mol, XLogP of 10.63, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-benzothiazol-2-ylheptasulfanyl)-5-methylphenyl]propyl-triethoxysilane is sourced from PubChem (CID 21479869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).