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Molecule
Vitamin B1
CAS: 59-43-8 · C12H17ClN4OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 59-43-8
- Molecular Formula
- C12H17ClN4OS
- Molecular Mass
- 300.82 g/mol
Identifiers
CAS Registry Number
59-43-8
SMILES
Cc1ncc(C[n+]2csc(CCO)c2C)c(=N)[nH]1.[Cl-]
InChI Key
MYVIATVLJGTBFV-UHFFFAOYSA-M
InChI
InChI=1S/C12H17N4OS.ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);1H/q+1;/p-1
Names and Synonyms
- Vitamin B1 Synonym
- Thiazolium, 3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methyl-, chloride (1:1) Synonym
- Thiamine Synonym
- Thiazolium, 3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methyl-, chloride Synonym
- 3-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methylthiazolium chloride (1:1) Synonym
- 3-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methylthiazolium chloride Synonym
- Aneurine Synonym
- Apatate Drape Synonym
- Beivon Synonym
- Bethiamin Synonym
- Oryzanin Synonym
- Vitamin B1 Synonym
- Thiamine monochloride Synonym
- Thiamin Synonym
- Vitaneurin Synonym
- Thiacoat Synonym
- 3-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium chloride Synonym
- 3-((4-Amino-2-methylpyrimidin-5-yl)methyl)-5-(2-hydroxyethyl)-4-methylthiazol-3-ium chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 300.82 g/mol | CAS Common Chemistry |
| 300.81499999999994 g/mol | RDKit | |
| 300.815 g/mol | RDKit | |
| Density | 1.43 g/cm³ | CAS Common Chemistry |
| 1.43 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | [Cl-].OCCC=1SC=[N+](C1C)CC2=CN=C(N=C2N)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H17N4OS.ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=MYVIATVLJGTBFV-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 248 °C (decomp) | CAS Common Chemistry |
| Name | Vitamin B1 | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 76.64 Ų | RDKit |
| LogP | -2.5578899999999978 | RDKit |
| -2.5579 | RDKit | |
| Molar Refractivity | 68.32220000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 300.081159844 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 300.82 g/mol; density = 1.430 g/mL. Edit any field — others recompute live.
