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Molecule
2,4-Bis-(N-Octylthio)-6-(4-Hydroxy-3′,5′-Di-Tert-Butylanilino)-1,3,5-Triazine
CAS: 991-84-4 · C33H56N4OS2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 991-84-4
- Molecular Formula
- C33H56N4OS2
- Molecular Mass
- 588.97 g/mol
Identifiers
CAS Registry Number
991-84-4
SMILES
CCCCCCCCSc1nc(=Nc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)nc(SCCCCCCCC)[nH]1
InChI Key
QRLSTWVLSWCGBT-UHFFFAOYSA-N
InChI
InChI=1S/C33H56N4OS2/c1-9-11-13-15-17-19-21-39-30-35-29(36-31(37-30)40-22-20-18-16-14-12-10-2)34-25-23-26(32(3,4)5)28(38)27(24-25)33(6,7)8/h23-24,38H,9-22H2,1-8H3,(H,34,35,36,37)
Names and Synonyms
- 2,4-Bis-(N-Octylthio)-6-(4-Hydroxy-3′,5′-Di-Tert-Butylanilino)-1,3,5-Triazine Systematic Name
- Phenol, 4-[[4,6-bis(octylthio)-1,3,5-triazin-2-yl]amino]-2,6-bis(1,1-dimethylethyl)- Synonym
- Phenol, 4-[[4,6-bis(octylthio)-s-triazin-2-yl]amino]-2,6-di-tert-butyl- Synonym
- 4-[[4,6-Bis(octylthio)-1,3,5-triazin-2-yl]amino]-2,6-bis(1,1-dimethylethyl)phenol Synonym
- 2,4-Bis-(n-octylthio)-6-(4-hydroxy-3,5-di-tert-butylanilino)-1,3,5-triazine Synonym
- 2,4-Bis(octylthio)-6-(4-hydroxy-3,5-di-tert-butylanilino)-1,3,5-triazine Synonym
- 2,4-Bis(octylthio)-6-(4-hydroxy-3,5-di-tert-butylanilino)-s-triazine Synonym
- Irganox 565 Synonym
- Irganox RA 565 Synonym
- 2-(4-Hydroxy-3,5-di-tert-butylanilino)-4,6-bis(octylthio)-1,3,5-triazine Synonym
- 6-(4-Hydroxy-3,5-di-tert-butylanilino)-2,4-bis(octylthio)-s-triazine Synonym
- 6-(3,5-di-tert-Butyl-4-hydroxyanilino)-2,4-bis(n-octylthio)-s-triazine Synonym
- 2,4-Bis(n-octylthio)-6-(3,5-di-tert-butyl-4-hydroxyphenylamino)-s-triazine Synonym
- 2-(4-Hydroxy-3,5-di-tert-butylanilino)-4,6-di(octylthio)-s-triazine Synonym
- 2-(4-Hydroxy-3,5-di-tert-butylanilino)-4,6-bis(octylthio)-s-triazine Synonym
- 6-(4-Hydroxy-3,5-di-tert-butylanilino)-2,4-bis(n-octylthio)-1,3,5-triazine Synonym
- 6-(3,5-Di-tert-butyl-4-hydroxyanilino)-2,4-bis(octylthio)-s-triazine Synonym
- 2,4-Bis(octylthio)-6-(3,5-di-tert-butyl-4-hydroxyanilino)-s-triazine Synonym
- 1-(3,5-Di-tert-butyl-4-hydroxyanilino)-3,5-bis(octylthio)-s-triazine Synonym
- 6-(4-Hydroxy-3,5-di-tert-butylanilino)-2,4-bis(octylthio)-1,3,5-triazine Synonym
- 2,4-Bis(octylthio)-6-(4′-hydroxy-3′,5′-di-tert-butylanilino)-1,3,5-triazine Synonym
- NSC 328455 Synonym
- 2,6-Di-tert-butyl-4-[4,6-bis(octylthio)-1,3,5-triazin-2-ylamino]phenol Synonym
- 2,4-Bis-(n-octylthio)-6-(4-hydroxy-3′,5′-di-tert-butylanilino)-1,3,5-triazine Synonym
- Tinogard MD 1 Synonym
- Antioxidant 565 Synonym
- 2,4-Bis(n-octylthio)-6-(4′-hydroxy-3′,5′-di-tert-butylanilino)-1,3,5-triazine Synonym
- Eunox AO 565 Synonym
- BNX 565 Synonym
- BOTAP Synonym
- 4-[[4,6-Bis(octylsulfanyl)-1,3,5-triazin-2-yl]amino]-2,6-di-tert-butylphenol Synonym
- Irgafos 565 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 588.97 g/mol | CAS Common Chemistry |
| 588.9720000000001 g/mol | RDKit | |
| 588.972 g/mol | RDKit | |
| 589.843 g/mol | chempirical lib | |
| Canonical SMILES | OC=1C(=CC(=CC1C(C)(C)C)NC=2N=C(N=C(N2)SCCCCCCCC)SCCCCCCCC)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C33H56N4OS2/c1-9-11-13-15-17-19-21-39-30-35-29(36-31(37-30)40-22-20-18-16-14-12-10-2)34-25-23-26(32(3,4)5)28(38)27(24-25)33(6,7)8/h23-24,38H,9-22H2,1-8H3,(H,34,35,36,37) | CAS Common Chemistry |
| InChI Key | InChIKey=QRLSTWVLSWCGBT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 92-95 °C | CAS Common Chemistry |
| Name | 2,4-Bis-(n-octylthio)-6-(4-hydroxy-3′,5′-di-tert-butylanilino)-1,3,5-triazine | CAS Common Chemistry |
| Heavy Atom Count | 40 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 17 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 74.16 Ų | RDKit |
| LogP | 10.242899999999997 | RDKit |
| 10.2429 | RDKit | |
| 9.44 | chempirical lib | |
| Molar Refractivity | 175.31249999999952 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7273 | RDKit |
| 0.75 | chempirical lib | |
| Exact Mass | 588.3895544119999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 588.97 g/mol. Edit any field — others recompute live.
