Isothiocyanic acid, 4-(methylsulfinyl)butyl ester (8CI); Sulforaphan (6CI); 4-Methylsulfinylbutyl isothiocyanate; BroccoPhane; Detoxophane; Sulforaphane
Chemical Formula: C6H11NOS2
Exact Mass: 177.03
Molecular Weight: 177.29
m/z: 177.03 (100.0%), 179.02 (9.0%), 178.03 (8.6%)
Elemental Analysis: C, 40.65; H, 6.25; N, 7.90; O, 9.02; S, 36.17
InChI: InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3
InChIKey: SUVMJBTUFCVSAD-UHFFFAOYSA-N
Canonical SMILES : CS(=O)CCCCN=C=S
|
Thermal Properties |
Value |
Condition |
Note |
|
Boiling Point |
160-165 °C |
Press: 0.05 Torr |
(9)CAS |
|
Boiling Point |
130-135 °C |
Press: 0.03 Torr |
(10)CAS |
|
Boiling Point |
125-135 °C |
Press: 0.01 Torr |
(10)CAS |
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