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Chemical substance record

Sulforaphane

4478-93-7C6H11NOS2177.294 g/mol
Organic/Inorganic Small MoleculeChEBI source record

An isothiocyanate having a 4-(methylsulfinyl)butyl group attached to the nitrogen. — ChEBI

Safety references

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Identity & molecular properties

Source-linked values
CAS number4478-93-7ChEBI ↗
Molecular formulaC6H11NOS2ChEBI ↗
Molar mass177.294 g/molChEBI ↗
Monoisotopic mass177.02821 DaChEBI ↗
Formal charge0ChEBI ↗
ChEBI identifierCHEBI:47807ChEBI ↗

Cross-source molecular data

PubChem
Molar mass177.3 g/molPubChem ↗
Exact mass177.02820632 DaPubChem ↗
Computed XLogP1.4PubChem ↗
Topological polar surface area (Ų)80.7PubChem ↗
H-bond donors0PubChem ↗
H-bond acceptors4PubChem ↗
Rotatable bonds5PubChem ↗

PubChem computed values are shown separately from the ChEBI record. An exact InChIKey match was used to connect the records. Molecular descriptors do not describe a supplied product’s purity, particle size or performance.

Names & structural identifiers

Copy any identifier
sulforaphane
1-isothiocyanato-4-(methylsulfinyl)butane
SUVMJBTUFCVSAD-UHFFFAOYSA-N
CS(=O)CCCCN=C=S
InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3

Names & synonyms

1-isothiocyanato-4-(methylsulfinyl)butane4-isothiocyanatobutyl methyl sulfoxide

Names are supplied by ChEBI. Trade names and related synonyms may describe a broader product context.

Classification & relationships

ChEBI ontology
sulfoxideChEBI parent class · 22063 ↗isothiocyanateChEBI parent class · 52221 ↗
organosulfur compoundorganic molecular entity

Roles recorded in ChEBI

antioxidantantineoplastic agentEC 3.5.1.98 (histone deacetylase) inhibitorplant metabolite

Database role annotations describe reported biological or chemical roles; they are not product approvals or recommendations for use.

Mass ↔ amount of substance

Calculated from sourced mass
Equivalent amount
0.00564035 mol

Uses 177.294 g/mol from ChEBI. Assumes the substance described by this record; no purity or concentration correction is applied.

Elemental composition

Theoretical mass fractions
C
Carbon · 6 atoms
40.65%
S
Sulfur · 2 atoms
36.18%
O
Oxygen · 1 atom
9.02%
N
Nitrogen · 1 atom
7.90%
H
Hydrogen · 11 atoms
6.25%

Calculated theoretical mass fractions from the reported formula and PubChem periodic-table atomic masses. These are not assay or purity results.

Research & patent references

Selected source associations
Glucoraphanin, the bioprecursor of the widely extolled chemopreventive agent sulforaphane found in broccoli, induces phase-I xenobiotic metabolizing enzymes and increases free radical generation in rat liver. ↗Mutation research · 2006 Mar 20 · PMID 16442570
Sulforaphane as a promising molecule for fighting cancer. ↗Mutation research · 2007 May-Jun · PMID 17134937
CA2839972 · Patent reference ↗Patent cross-reference supplied by ChEBI. Association alone does not establish claim scope.
CN103229711 · Patent reference ↗Patent cross-reference supplied by ChEBI. Association alone does not establish claim scope.
US2013323225 · Patent reference ↗Patent cross-reference supplied by ChEBI. Association alone does not establish claim scope.
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Sources & record history

Checked 27 Sep 2026
EMBL-EBI ChEBI · CHEBI:47807

Release 255, 9 September 2026. ChEBI three-star (manually annotated) source entry. View original record ↗ · CC BY 4.0

NCBI PubChem · CID 5350 · retrieved 2026-09-27

PubCAS formats source data, connects references and computes explicitly labelled conversions. CAS cross-references are supplied by ChEBI; they do not constitute CAS verification or endorsement.

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