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Sulbutiamine
CAS: 3286-46-2 | C32H46N8O6S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3286-46-2
Molecular Formula:
C32H46N8O6S2
Molecular Mass:
702.90 g/mol
Names and Synonyms:
Sulbutiamine
Propanoic acid, 2-methyl-, 1,1′-[dithiobis[3-[1-[[(4-amino-2-methyl-5-pyrimidinyl)methyl]formylamino]ethylidene]-3,1-propanediyl]] ester
Isobutyric acid, diester with N,N′-[dithiobis[2-(2-hydroxyethyl)-1-methylvinylene]]bis[N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]formamide]
Propanoic acid, 2-methyl-, dithiobis[3-[1-[[(4-amino-2-methyl-5-pyrimidinyl)methyl]formylamino]ethylidene]-3,1-propanediyl] ester
Formamide, N,N′-[dithiobis[2-(2-hydroxyethyl)-1-methylvinylene]]bis[N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-, diisobutyrate (ester)
O-Isobutyroylthiamine disulfide
O-Isobutyrylthiamine disulfide
Vitaberin
Sulbutiamine
Bisibutiamine
Arcalion Forte
Bisibuthiamine
Identifiers:
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:
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)
Key Properties
Melting Point
140.5-141.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 702.90 g/mol | CAS Common Chemistry |
| 702.904 g/mol | RDKit | |
| 702.298173192 g/mol | RDKit | |
| 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 |
| LogP | 4.348580000000002 | RDKit |
| Molar Refractivity | 182.98279999999954 | RDKit |
