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Epigoitrin
CAS: 1072-93-1 | C5H7NOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1072-93-1
Molecular Formula:
C5H7NOS
Molecular Mass:
129.18 g/mol
Names and Synonyms:
Epigoitrin
2-Oxazolidinethione, 5-ethenyl-, (5R)-
2-Oxazolidinethione, 5-vinyl-, (R)-
2-Oxazolidinethione, 5-ethenyl-, (R)-
(5R)-5-Ethenyl-2-oxazolidinethione
(R)-Goitrin
(+)-5-Vinyl-2-oxazolidinethione
Ba 51-090278
(R)-5-Vinyloxazolidine-2-thione
Epigoitrin
epi-Goitrin
(5R)-5-Ethenyl-1,3-oxazolidine-2-thione
Identifiers:
SMILES:
C=C[C@@H]1CN=C(S)O1
InChI:
InChI=1S/C5H7NOS/c1-2-4-3-6-5(8)7-4/h2,4H,1,3H2,(H,6,8)/t4-/m1/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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 129.18 g/mol | CAS Common Chemistry |
| 129.184 g/mol | RDKit | |
| 129.024834844 g/mol | RDKit | |
| Canonical SMILES | S=C1OC(C=C)CN1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H7NOS/c1-2-4-3-6-5(8)7-4/h2,4H,1,3H2,(H,6,8)/t4-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UZQVYLOFLQICCT-SCSAIBSYSA-N | CAS Common Chemistry |
| Name | Epigoitrin | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 21.59 Ų | RDKit |
| LogP | 0.857 | RDKit |
| Molar Refractivity | 36.358000000000004 | RDKit |
