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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 Mass:
135.23 g/mol
Names and Synonyms:
L-Methioninol
1-Butanol, 2-amino-4-(methylthio)-, (2S)-
1-Butanol, 2-amino-4-(methylthio)-, L-
1-Butanol, 2-amino-4-(methylthio)-, (S)-
(2S)-2-Amino-4-(methylthio)-1-butanol
L-Methioninol
(S)-2-Amino-4-methylthio-1-butanol
((S)-1-(Hydroxymethyl)-3-(methylthio)propyl)amine
(2S)-2-Amino-4-methylthio-1-butanol
(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
Key Properties
Boiling Point
120 °C @ Press: 3 Torr
CAS Common Chemistry
Melting Point
33-34 °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 | 135.23 g/mol | CAS Common Chemistry |
| 135.23200000000003 g/mol | RDKit | |
| 135.071785036 g/mol | RDKit | |
| Boiling Point | 120 °C @ Press: 3 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 38.060199999999995 | RDKit |
