General Information of the Compound
| Compound ID |
CP0055024
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| Compound Name |
4-(Methylsulfinyl)Butyl Isothiocyanate
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| Synonyms |
1-Isothiocyanato-4-(methylsulfinyl)-butane
1-Isothiocyanato-4-(methylsulfinyl)butane
1-isothiocyanato-4-methylsulfinylbutane
4-(Methylsulfinyl)Butyl Isothiocyanate
Butane, 1-isothiocyanato-4-(methylsulfinyl)-
C6H11NOS2
CCRIS 7221
D,L-Sulforaphane
DL-Sulforaphane
L-Sulforaphane
R,S-Sulforaphane
SUVMJBTUFCVSAD-UHFFFAOYSA-N
Sulforafan
Sulforaphane
Sulforaphane (unspecified)
Sulforaphane Racemate
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| Structure |
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| Formula |
C6H11NOS2
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| Molecular Weight |
177.294
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| Canonical SMILES |
C[S+]([O-])CCCCN=C=S
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| InChI |
InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3
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| InChIKey |
SUVMJBTUFCVSAD-UHFFFAOYSA-N
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| CAS |
4478-93-7
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01234, Macrophage migration inhibitory factor
Protein ID: PT01718, Nitric oxide synthase, inducible
Protein ID: PT04367, Nuclear factor erythroid 2-related factor 2
Clinical Information about the Compound