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Molecule
Thiamine Disulfide
CAS: 67-16-3 · C24H34N8O4S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 67-16-3
- Molecular Formula
- C24H34N8O4S2
- Molecular Mass
- 562.72 g/mol
Identifiers
CAS Registry Number
67-16-3
SMILES
CC(=C(CCO)SSC(CCO)=C(C)N(C=O)Cc1cnc(C)[nH]c1=N)N(C=O)Cc1cnc(C)[nH]c1=N
InChI Key
GFEGEDUIIYDMOX-UHFFFAOYSA-N
InChI
InChI=1S/C24H34N8O4S2/c1-15(31(13-35)11-19-9-27-17(3)29-23(19)25)21(5-7-33)37-38-22(6-8-34)16(2)32(14-36)12-20-10-28-18(4)30-24(20)26/h9-10,13-14,33-34H,5-8,11-12H2,1-4H3,(H2,25,27,29)(H2,26,28,30)
Names and Synonyms
- Thiamine Disulfide Synonym
- Formamide, N,N′-[dithiobis[2-(2-hydroxyethyl)-1-methyl-2,1-ethenediyl]]bis[N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]- Synonym
- Formamide, N,N′-[dithiobis[2-(2-hydroxyethyl)-1-methylvinylene]]bis[N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]- Synonym
- N,N′-[Dithiobis[2-(2-hydroxyethyl)-1-methyl-2,1-ethenediyl]]bis[N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]formamide] Synonym
- Aneurine disulfide Synonym
- N,N′-[Dithiobis[2-(2-hydroxyethyl)-1-methylvinylene]]bis[N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]formamide Synonym
- SSB1 Synonym
- TDS Synonym
- Thiamine disulfide Synonym
- Vitamin B1 disulfide Synonym
- Algoneurina Synonym
- Feidmin 5 Synonym
- Alitia S Synonym
- Neolamin Synonym
- Apren S Synonym
- Thiamidin F Synonym
- Daiomin Synonym
- Daisazin Synonym
- Thiamin disulfide Synonym
- TDS (neurotrope) Synonym
- Aneurin disulfide Synonym
- Aktivin Synonym
- Lowei Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 562.72 g/mol | CAS Common Chemistry |
| 562.7220000000002 g/mol | RDKit | |
| 562.722 g/mol | RDKit | |
| 562.708 g/mol | chempirical lib | |
| Canonical SMILES | O=CN(C(=C(SSC(=C(N(C=O)CC1=CN=C(N=C1N)C)C)CCO)CCO)C)CC2=CN=C(N=C2N)C | CAS Common Chemistry |
| InChI | InChI=1S/C24H34N8O4S2/c1-15(31(13-35)11-19-9-27-17(3)29-23(19)25)21(5-7-33)37-38-22(6-8-34)16(2)32(14-36)12-20-10-28-18(4)30-24(20)26/h9-10,13-14,33-34H,5-8,11-12H2,1-4H3,(H2,25,27,29)(H2,26,28,30) | CAS Common Chemistry |
| InChI Key | InChIKey=GFEGEDUIIYDMOX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 177 °C | CAS Common Chemistry |
| Name | Thiamine disulfide | CAS Common Chemistry |
| Heavy Atom Count | 38 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 15 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 186.14 Ų | RDKit |
| 203.94 Ų | chempirical lib | |
| LogP | 1.9347799999999995 | RDKit |
| 1.9348 | RDKit | |
| Molar Refractivity | 145.56039999999993 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 562.2144435680002 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 562.72 g/mol. Edit any field — others recompute live.
