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Molecule
(1S,2S)-2-Amino-1-[4-(Methylthio)Phenyl]-1,3-Propanediol
CAS: 16854-32-3 · C10H15NO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16854-32-3
- Molecular Formula
- C10H15NO2S
- Molecular Mass
- 213.30 g/mol
Identifiers
CAS Registry Number
16854-32-3
SMILES
CSc1ccc([C@H](O)[C@@H](N)CO)cc1
InChI Key
IULJJGJXIGQINK-UWVGGRQHSA-N
InChI
InChI=1S/C10H15NO2S/c1-14-8-4-2-7(3-5-8)10(13)9(11)6-12/h2-5,9-10,12-13H,6,11H2,1H3/t9-,10-/m0/s1
Names and Synonyms
- (1S,2S)-2-Amino-1-[4-(Methylthio)Phenyl]-1,3-Propanediol Systematic Name
- 1,3-Propanediol, 2-amino-1-[4-(methylthio)phenyl]-, (1S,2S)- Synonym
- 1,3-Propanediol, 2-amino-1-[p-(methylthio)phenyl]-, threo-(+)- Synonym
- 1,3-Propanediol, 2-amino-1-[4-(methylthio)phenyl]-, [S-(R*,R*)]- Synonym
- (1S,2S)-2-Amino-1-[4-(methylthio)phenyl]-1,3-propanediol Synonym
- Thiomicamine Synonym
- L-threo-(+)-2-Amino-1-(4-methylthiophenyl)-1,3-propanediol Synonym
- (+)-Thiomicamine Synonym
- (1S*,2S*)-(+)-Thiomicamine Synonym
- (1S,2S)-2-Amino-1-(4-methylsulfanylphenyl)-1,3-propanediol Synonym
- (1S,2S)-(+)-Thiomicamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 213.30 g/mol | CAS Common Chemistry |
| 213.30199999999996 g/mol | RDKit | |
| 213.302 g/mol | RDKit | |
| 215.188 g/mol | chempirical lib | |
| Canonical SMILES | OCC(N)C(O)C1=CC=C(SC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H15NO2S/c1-14-8-4-2-7(3-5-8)10(13)9(11)6-12/h2-5,9-10,12-13H,6,11H2,1H3/t9-,10-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IULJJGJXIGQINK-UWVGGRQHSA-N | CAS Common Chemistry |
| Name | (1S,2S)-2-Amino-1-[4-(methylthio)phenyl]-1,3-propanediol | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.48 Ų | RDKit |
| LogP | 0.7615000000000001 | RDKit |
| 0.7615 | RDKit | |
| Molar Refractivity | 58.24400000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 213.08234972 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 213.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H15NO2S.
