CAS No.: 1072-93-1 — Epigoitrin (表告依春)

1. Primary Information

English name:	Epigoitrin
CAS No.:	1072-93-1
Molecular formula:	C₅H₇NOS
Molecular weight:	129.18 g/mol
SMILES:	C=CC1CNC(=S)O1
Structural class:
Other identifiers:	5-vinyl-2-thiooxazolidone 5-vinyloxazolidin-2-thione 5-vinyloxazolidine-2-thione epigoitrin goitrin

2. Suppliers & Pricing

Supplier

Pack size

Purity

Price (CNY)

Storage conditions

Lead time

Notes

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(5R)-5-ethenyl-1,3-oxazolidine-2-thione

4.2 InChI

InChI=1S/C5H7NOS/c1-2-4-3-6-5(8)7-4/h2,4H,1,3H2,(H,6,8)/t4-/m1/s1

4.3 InChIKey

UZQVYLOFLQICCT-SCSAIBSYSA-N

4.4 Canonical SMILES

C=CC1CNC(=S)O1

4.5 Isomeric SMILES

C=C[C@@H]1CNC(=S)O1

4.6 SDF file

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 8 8 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -0.127968 -2.67362 0 0
M  V30 2 C 0.278768 -1.76007 0 0
M  V30 3 C -0.309017 -0.951057 0 0
M  V30 4 C -1.30902 -0.951057 0 0
M  V30 5 N -1.61803 -3.33067e-16 0 0
M  V30 6 C -0.809017 0.587785 0 0
M  V30 7 S -0.809017 1.58779 0 0
M  V30 8 O 0 0 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 3 8
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 6
M  V30 7 2 6 7
M  V30 8 1 6 8
M  V30 END BOND
M  V30 END CTAB
M  END

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

Coming soon

5.4 Infrared spectroscopy (IR)

Coming soon

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

Coming soon

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 13C nuclear magnetic resonance (13C NMR)

5.2 1H nuclear magnetic resonance (1H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)