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D, L-Sulforaphane

CAT: 0024-sc-207495Size: 1 gDry Ice: NoHazardous: No
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CAS Number
4478-93-7

Chemical Information

Sulforaphane

Sulforaphane is an isothiocyanate having a 4-(methylsulfinyl)butyl group attached to the nitrogen. It has a role as an antioxidant, an antineoplastic agent, an EC 3.5.1.98 (histone deacetylase) inhibitor and a plant metabolite. It is a sulfoxide and an isothiocyanate.

CAS Number4478-93-7
PubChem CID5350
IUPAC Name1-isothiocyanato-4-methylsulfinylbutane
Molecular FormulaC6H11NOS2
Molecular Weight177.3
XLogP1.4
Topological Polar Surface Area80.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count10
Formal Charge0
Complexity152
SMILES
CS(=O)CCCCN=C=S
InChI
InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3
InChIKey
SUVMJBTUFCVSAD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Sulforaphane
CAS: 4478-93-7
CID: 5350
Formula: C6H11NOS2
MW: 177.3
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight177.3
XLogP31.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass177.02820632
Monoisotopic Mass177.02820632
Topological Polar Surface Area80.7 Ų
Heavy Atom Count10
Formal Charge0
Complexity152
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
MBS3611468-01L-Sulforaphane
TRC-S699115-25MGD,L-Sulforaphane
FS27960-01D, L-Sulforaphane
S8019-69D, L-Sulforaphane N-Acetyl-L-cysteine (Sulforaphane NAC)
MBS6014164-01D,L-Sulforaphane N-Acetyl-L-cysteine (Sulforaphane NAC)
S8019-76D, L-Sulforaphane L-cysteine
TRC-S699410-10MGD,L-Sulforaphane-L-cysteine
FS27963-01D, L-Sulforaphane-L-cysteine
MBS6106296-01D,L-Sulforaphane L-cysteine
S8019-77-01D, L-Sulforaphane Glutathione

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