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1-Isothiocyanato-4-[(R)-Methylsulfinyl]Butane
CAS: 142825-10-3 | C6H11NOS2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
142825-10-3
Molecular Formula:
C6H11NOS2
Molecular Mass:
177.29 g/mol
Names and Synonyms:
1-Isothiocyanato-4-[(R)-Methylsulfinyl]Butane
Butane, 1-isothiocyanato-4-[(R)-methylsulfinyl]-
Butane, 1-isothiocyanato-4-(methylsulfinyl)-, (R)-
1-Isothiocyanato-4-[(R)-methylsulfinyl]butane
(-)-Sulforaphane
(R)-Sulforaphane
1-Isothiocyanato-4-[(R)-methylsulfinyl]butane
Identifiers:
SMILES:
C[S@@](=O)CCCCN=C=S
InChI:
InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3/t10-/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 | 177.29 g/mol | CAS Common Chemistry |
| 177.294 g/mol | RDKit | |
| 177.028205972 g/mol | RDKit | |
| Canonical SMILES | O=S(C)CCCCN=C=S | CAS Common Chemistry |
| InChI | InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3/t10-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SUVMJBTUFCVSAD-SNVBAGLBSA-N | CAS Common Chemistry |
| Name | 1-Isothiocyanato-4-[(R)-methylsulfinyl]butane | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 29.43 Ų | RDKit |
| LogP | 1.2479 | RDKit |
| Molar Refractivity | 48.06040000000003 | RDKit |
