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Molecule
Epigoitrin
CAS: 1072-93-1 · C5H7NOS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1072-93-1
- Molecular Formula
- C5H7NOS
- Molecular Mass
- 129.18 g/mol
Identifiers
CAS Registry Number
1072-93-1
SMILES
C=C[C@@H]1CN=C(S)O1
InChI Key
UZQVYLOFLQICCT-SCSAIBSYSA-N
InChI
InChI=1S/C5H7NOS/c1-2-4-3-6-5(8)7-4/h2,4H,1,3H2,(H,6,8)/t4-/m1/s1
Names and Synonyms
- Epigoitrin Common Name
- 2-Oxazolidinethione, 5-ethenyl-, (5R)- Synonym
- 2-Oxazolidinethione, 5-vinyl-, (R)- Synonym
- 2-Oxazolidinethione, 5-ethenyl-, (R)- Synonym
- (5R)-5-Ethenyl-2-oxazolidinethione Synonym
- (R)-Goitrin Synonym
- (+)-5-Vinyl-2-oxazolidinethione Synonym
- Ba 51-090278 Synonym
- (R)-5-Vinyloxazolidine-2-thione Synonym
- Epigoitrin Synonym
- epi-Goitrin Synonym
- (5R)-5-Ethenyl-1,3-oxazolidine-2-thione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 129.18 g/mol | CAS Common Chemistry |
| 129.184 g/mol | RDKit | |
| 129.177 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 129.024834844 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| 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.
External Resources
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MW = 129.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H7NOS.
