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Molecule
Sulbutiamine
CAS: 3286-46-2 · C32H46N8O6S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3286-46-2
- Molecular Formula
- C32H46N8O6S2
- Molecular Mass
- 702.90 g/mol
Identifiers
CAS Registry Number
3286-46-2
SMILES
CC(=C(CCOC(=O)C(C)C)SSC(CCOC(=O)C(C)C)=C(C)N(C=O)Cc1cnc(C)[nH]c1=N)N(C=O)Cc1cnc(C)[nH]c1=N
InChI Key
CKHJPWQVLKHBIH-UHFFFAOYSA-N
InChI
InChI=1S/C32H46N8O6S2/c1-19(2)31(43)45-11-9-27(21(5)39(17-41)15-25-13-35-23(7)37-29(25)33)47-48-28(10-12-46-32(44)20(3)4)22(6)40(18-42)16-26-14-36-24(8)38-30(26)34/h13-14,17-20H,9-12,15-16H2,1-8H3,(H2,33,35,37)(H2,34,36,38)
Names and Synonyms
- Sulbutiamine Common Name
- Propanoic acid, 2-methyl-, 1,1′-[dithiobis[3-[1-[[(4-amino-2-methyl-5-pyrimidinyl)methyl]formylamino]ethylidene]-3,1-propanediyl]] ester Synonym
- Isobutyric acid, diester with N,N′-[dithiobis[2-(2-hydroxyethyl)-1-methylvinylene]]bis[N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]formamide] Synonym
- Propanoic acid, 2-methyl-, dithiobis[3-[1-[[(4-amino-2-methyl-5-pyrimidinyl)methyl]formylamino]ethylidene]-3,1-propanediyl] ester Synonym
- Formamide, N,N′-[dithiobis[2-(2-hydroxyethyl)-1-methylvinylene]]bis[N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-, diisobutyrate (ester) Synonym
- O-Isobutyroylthiamine disulfide Synonym
- O-Isobutyrylthiamine disulfide Synonym
- Vitaberin Synonym
- Sulbutiamine Synonym
- Bisibutiamine Synonym
- Arcalion Forte Synonym
- Bisibuthiamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 702.90 g/mol | CAS Common Chemistry |
| 702.904 g/mol | RDKit | |
| 702.89 g/mol | chempirical lib | |
| Canonical SMILES | O=CN(C(=C(SSC(=C(N(C=O)CC1=CN=C(N=C1N)C)C)CCOC(=O)C(C)C)CCOC(=O)C(C)C)C)CC2=CN=C(N=C2N)C | CAS Common Chemistry |
| InChI | InChI=1S/C32H46N8O6S2/c1-19(2)31(43)45-11-9-27(21(5)39(17-41)15-25-13-35-23(7)37-29(25)33)47-48-28(10-12-46-32(44)20(3)4)22(6)40(18-42)16-26-14-36-24(8)38-30(26)34/h13-14,17-20H,9-12,15-16H2,1-8H3,(H2,33,35,37)(H2,34,36,38) | CAS Common Chemistry |
| InChI Key | InChIKey=CKHJPWQVLKHBIH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 140.5-141.5 °C | CAS Common Chemistry |
| Name | Sulbutiamine | CAS Common Chemistry |
| Heavy Atom Count | 48 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 19 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 198.27999999999997 Ų | RDKit |
| 198.28 Ų | RDKit | |
| 216.08 Ų | chempirical lib | |
| LogP | 4.348580000000002 | RDKit |
| 4.3486 | RDKit | |
| Molar Refractivity | 182.98279999999954 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 702.298173192 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| 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 = 702.90 g/mol. Edit any field — others recompute live.
