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L-Methioninol
CAS: 2899-37-8 | C5H13NOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2899-37-8
Molecular Formula:
C5H13NOS
Molecular Weight:
135.23200000000003 g/mol
Names and Synonyms:
L-Methioninol
(2S)-2-Amino-4-methylthio-1-butanol
((S)-1-(Hydroxymethyl)-3-(methylthio)propyl)amine
(S)-2-Amino-4-methylthio-1-butanol
L-Methioninol
(2S)-2-Amino-4-(methylthio)-1-butanol
1-Butanol, 2-amino-4-(methylthio)-, (S)-
1-Butanol, 2-amino-4-(methylthio)-, L-
1-Butanol, 2-amino-4-(methylthio)-, (2S)-
(2S)-2-Amino-4-(methylsulfanyl)butan-1-ol
Identifiers:
SMILES:
CSCC[C@H](N)CO
InChI:
InChI=1S/C5H13NOS/c1-8-3-2-5(6)4-7/h5,7H,2-4,6H2,1H3/t5-/m0/s1
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 135.23 g/mol | Legacy Database |
| cas-boiling-point | 120 °C @ Press: 3 Torr None | Legacy Database |
| cas-canonical-smile | OCC(N)CCSC None | Legacy Database |
| cas-inchi | InChI=1S/C5H13NOS/c1-8-3-2-5(6)4-7/h5,7H,2-4,6H2,1H3/t5-/m0/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=MIQJGZAEWQQAPN-YFKPBYRVSA-N None | Legacy Database |
| cas-melting-point | 33-34 °C None | Legacy Database |
| cas-name | L-Methioninol None | Legacy Database |
| LogP | 0.0591000000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 135.23200000000003 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 135.071785036 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 46.25 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 38.060199999999995 | RDKit |
