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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 Weight:
129.184 g/mol
Names and Synonyms:
Epigoitrin
(5R)-5-Ethenyl-1,3-oxazolidine-2-thione
epi-Goitrin
Epigoitrin
(R)-5-Vinyloxazolidine-2-thione
Ba 51-090278
(+)-5-Vinyl-2-oxazolidinethione
(R)-Goitrin
(5R)-5-Ethenyl-2-oxazolidinethione
2-Oxazolidinethione, 5-ethenyl-, (R)-
2-Oxazolidinethione, 5-vinyl-, (R)-
2-Oxazolidinethione, 5-ethenyl-, (5R)-
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 129.18 g/mol | Legacy Database |
| cas-canonical-smile | S=C1OC(C=C)CN1 None | Legacy Database |
| cas-inchi | InChI=1S/C5H7NOS/c1-2-4-3-6-5(8)7-4/h2,4H,1,3H2,(H,6,8)/t4-/m1/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=UZQVYLOFLQICCT-SCSAIBSYSA-N None | Legacy Database |
| cas-name | Epigoitrin None | Legacy Database |
| LogP | 0.857 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 129.184 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 129.024834844 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 21.59 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 36.358000000000004 | RDKit |
