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Molecule
L-Methioninol
CAS: 2899-37-8 · C5H13NOS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2899-37-8
- Molecular Formula
- C5H13NOS
- Molecular Mass
- 135.23 g/mol
Identifiers
CAS Registry Number
2899-37-8
SMILES
CSCC[C@H](N)CO
InChI Key
MIQJGZAEWQQAPN-YFKPBYRVSA-N
InChI
InChI=1S/C5H13NOS/c1-8-3-2-5(6)4-7/h5,7H,2-4,6H2,1H3/t5-/m0/s1
Names and Synonyms
- L-Methioninol Common Name
- 1-Butanol, 2-amino-4-(methylthio)-, (2S)- Synonym
- 1-Butanol, 2-amino-4-(methylthio)-, L- Synonym
- 1-Butanol, 2-amino-4-(methylthio)-, (S)- Synonym
- (2S)-2-Amino-4-(methylthio)-1-butanol Synonym
- L-Methioninol Synonym
- (S)-2-Amino-4-methylthio-1-butanol Synonym
- ((S)-1-(Hydroxymethyl)-3-(methylthio)propyl)amine Synonym
- (2S)-2-Amino-4-methylthio-1-butanol Synonym
- (2S)-2-Amino-4-(methylsulfanyl)butan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 135.23 g/mol | CAS Common Chemistry |
| 135.23200000000003 g/mol | RDKit | |
| 135.232 g/mol | RDKit | |
| 135.225 g/mol | chempirical lib | |
| Canonical SMILES | OCC(N)CCSC | CAS Common Chemistry |
| InChI | InChI=1S/C5H13NOS/c1-8-3-2-5(6)4-7/h5,7H,2-4,6H2,1H3/t5-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MIQJGZAEWQQAPN-YFKPBYRVSA-N | CAS Common Chemistry |
| Melting Point | 33-34 °C | CAS Common Chemistry |
| Name | L-Methioninol | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.25 Ų | RDKit |
| LogP | 0.0591000000000001 | RDKit |
| 0.0591 | RDKit | |
| Molar Refractivity | 38.060199999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 135.071785036 g/mol | RDKit |
| Boiling Point | 120 °C @ 3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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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.
External Resources
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MW = 135.23 g/mol. Edit any field — others recompute live.
