1-Isothiocyanato-4-((R)-Methylsulfinyl)Butane

Details

• Internal ID: 12846080-a207-4a25-aec2-6473b7afcd65
• Taxonomy: Organosulfur compounds > Sulfoxides
• IUPAC Name: 1-isothiocyanato-4-[(R)-methylsulfinyl]butane
• InChI: InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3/t10-/m1/s1
• InChI Key: SUVMJBTUFCVSAD-SNVBAGLBSA-N
• Popularity: 1,972 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₁NOS₂
• Molecular Weight: 177.30 g/mol
• Exact Mass: 177.02820632 g/mol
• Topological Polar Surface Area (TPSA): 80.70 Ų
• XlogP: 1.40

Synonyms

• (R)-sulforaphane
• 142825-10-3
• (R)-1-Isothiocyanato-4-(methylsulfinyl)butane
• 1-isothiocyanato-4-[(R)-methylsulfinyl]butane
• CHEBI:47808
• DTXSID40162196
• 1-Isothiocyanato-4-((R)-Methylsulfinyl)Butane
• RefChem:1055679
• DTXCID1084687
• (-)-Sulforaphane
• 4-Methylsulfinylbutyl isothiocyanate
• CHEMBL128136
• Butane, 1-isothiocyanato-4-(methylsulfinyl)-, (R)-
• sulforaphane, (R)-
• 4-isothiocyanatobutyl methyl (R)-sulfoxide
• MFCD09039283
• C6H11NOS2
• R-sulforaphane
• UNII-GA49J4310U
• Sulforaphane;Sulphoraphane
• SULFORAPHANE [MI]
• SCHEMBL105203
• SULFORAPHANE [WHO-DD]
• SFX-01
• GLXC-01612
• HMS3871L13
• BDBM50557133
• HY-13755A
• AKOS017343745
• DB12422
• FS27958
• NCGC00165894-01
• AS-56554
• DA-55049
• SY014665
• CS-0020628
• (R)-1-Isothiocyanato-4-(methylsulfinyl)butan
• Q27120804
• BUTANE, 1-ISOTHIOCYANATO-4-((R)-METHYLSULFINYL)-
• SFX-01 (SULFORAPHANE STABILIZED WITH .ALPHA. CYCLODEXTRIN)

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.78%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.86%	96.09%
CHEMBL2581	P07339	Cathepsin D	85.98%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.91%	91.11%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.21%	96.95%

Plants that contains it

• Raphanus raphanistrum subsp. sativus

Cross-Links

• PubChem: 9577379
• NPASS: NPC171713
• ChEMBL: CHEMBL128136