(1E)-4-Isothiocyanato-1-(methylsulfinyl)-1-butene
(1E)-4-Isothiocyanato-1-(methylsulfinyl)-1-butene structure
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Common Name | (1E)-4-Isothiocyanato-1-(methylsulfinyl)-1-butene | ||
|---|---|---|---|---|
| CAS Number | 592-95-0 | Molecular Weight | 175.272 | |
| Density | 1.2±0.1 g/cm3 | Boiling Point | 362.2±42.0 °C at 760 mmHg | |
| Molecular Formula | C6H9NOS2 | Melting Point | N/A | |
| MSDS | N/A | Flash Point | 172.8±27.9 °C | |
Use of (1E)-4-Isothiocyanato-1-(methylsulfinyl)-1-buteneSulforaphene, isolated from radish seeds, exhibits an ED50 against velvetleaf seedlings approximately 2 x 10-4 M. Sulforaphene promotes cancer cells apoptosis and inhibits migration via inhibiting EGFR, p-ERK1/2, NF‐κB and other signals[1][2][3][4]. |
Summary: Chinese name: 莱菔素 (S)-萝卜丁酚, English name: Sulforaphene, CAS number: 592-95-0, molecular formula: C6H9NOS2, molecular weight: 175.272. This compound is a slightly yellow liquid with a boiling point of 362.2±42.0 °C and a density of 1.2±0.1 g/cm3. For research-use only, not for medical or clinical usage.
This table lists Chinese names, IUPAC names and various aliases of this chemical substance.
| Name | Sulforaphene |
|---|---|
| Synonym | More Synonyms |
This table contains bioactivity, target information and biological‑assay experimental data of this compound.
| Description | Sulforaphene, isolated from radish seeds, exhibits an ED50 against velvetleaf seedlings approximately 2 x 10-4 M. Sulforaphene promotes cancer cells apoptosis and inhibits migration via inhibiting EGFR, p-ERK1/2, NF‐κB and other signals[1][2][3][4]. |
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| Related Catalog | |
| References |
This table shows physicochemical parameters including melting point, boiling point, density, solubility and optical rotation. Missing data is marked as N/A.
| Density | 1.2±0.1 g/cm3 |
|---|---|
| Boiling Point | 362.2±42.0 °C at 760 mmHg |
| Molecular Formula | C6H9NOS2 |
| Molecular Weight | 175.272 |
| Flash Point | 172.8±27.9 °C |
| Exact Mass | 175.012558 |
| PSA | 80.73000 |
| LogP | 0.47 |
| Vapour Pressure | 0.0±0.8 mmHg at 25°C |
| Index of Refraction | 1.567 |
| InChIKey | QKGJFQMGPDVOQE-HWKANZROSA-N |
| SMILES | CS(=O)C=CCCN=C=S |
This table summarizes toxicological test data, acute & chronic toxicity and ecological hazard parameters for this chemical.
CHEMICAL IDENTIFICATION
HEALTH HAZARD DATAACUTE TOXICITY DATA
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This table presents publicly reported synthetic routes, reaction conditions, reactants and product information of the compound.
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(1E)-4-Isothioc... CAS#:592-95-0 |
| Literature: Journal of Agricultural and Food Chemistry, , vol. 56, # 3 p. 875 - 883 |
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(1E)-4-Isothioc... CAS#:592-95-0 |
| Literature: Journal of Agricultural and Food Chemistry, , vol. 56, # 3 p. 875 - 883 |
This table lists upstream starting materials and downstream derivative products related to this chemical.
| Precursor 2 | |
|---|---|
| DownStream 0 | |
This table collects all English aliases, systematic names and CAS‑related synonyms of the compound.
| 4-isothiocyanato-1-(methylsulfinyl)-1-buten |
| S-SULFORAPHENE |
| (1E)-4-Isothiocyanato-1-(methylsulfinyl)-1-butene |
| SULFORAPHENE,L |
| 4-methylsulfinyl-3-butenyl isothiocyanate |
| RAPHANIN |
| L-SULFORAPHENE |
| L-SULPHORAPHENE |
| 4-Methylsulfinyl-3-butenyl-isothiocyanat (Sulphoraphen) |
| SULFORAPHANE,DL-(SH) |
| sativin |
This section contains frequently‑asked‑questions about this compound, including basic parameters, properties, storage conditions and corresponding answers.
| Q: What English synonyms does Sulforaphene have? |
| A: English synonyms of Sulforaphene: 4-isothiocyanato-1-(methylsulfinyl)-1-buten, S-SULFORAPHENE, (1E)-4-Isothiocyanato-1-(methylsulfinyl)-1-butene, SULFORAPHENE,L, 4-methylsulfinyl-3-butenyl isothiocyanate, RAPHANIN, L-SULFORAPHENE, L-SULPHORAPHENE, 4-Methylsulfinyl-3-butenyl-isothiocyanat (Sulphoraphen), SULFORAPHANE,DL-(SH), sativin. |
| Q: What is the polar surface area (PSA) of Sulforaphene? |
| A: Polar surface area (PSA) of Sulforaphene is 80.73000. |
| Q: What is the LogP of Sulforaphene? |
| A: LogP of Sulforaphene is 0.47. |
| Q: What is the SMILES notation of Sulforaphene? |
| A: SMILES notation of Sulforaphene is CS(=O)C=CCCN=C=S. |
| Q: What is the InChIKey of Sulforaphene? |
| A: InChIKey of Sulforaphene is QKGJFQMGPDVOQE-HWKANZROSA-N. |
| Q: What are the upstream materials of Sulforaphene? |
| A: Related upstream materials(CAS) of Sulforaphene: 51598-96-0;28463-24-3. |
| Q: What is the molecular weight of Sulforaphene? |
| A: Molecular weight of Sulforaphene is 175.272. |
| Q: What is the English name of Sulforaphene? |
| A: The English name of Sulforaphene is Sulforaphene. |
| Q: What is the molecular formula of Sulforaphene? |
| A: Molecular formula of Sulforaphene is C6H9NOS2. |
| Q: What are the uses of Sulforaphene? |
| A: Main uses of Sulforaphene: Sulforaphene, isolated from radish seeds, exhibits an ED50 against velvetleaf seedlings approximately 2 x 10-4 M. Sulforaphene promotes cancer cells apoptosis and inhibits migration via inhibiting EGFR, p-ERK1/2, NF‐κB and other signals[1][2][3][4]. |
This table lists manufacturers and suppliers of this compound, including vendor names and product supply reference information.
| Shanghai Nianxing Industrial Co., Ltd |
| naturewill |