Basic information
- CAS
505-44-2- Standard SMILES
CS(=O)CCCN=C=S- InChIKey
LELAOEBVZLPXAZ-UHFFFAOYSA-N- Molecular formula
- C5H9NOS2
- Average molar mass
- 163.3 g/mol
- Monoisotopic mass
- 163.01255626
Overview
Iberin is an isothiocyanate that is 1-isothiocyanatopropane in which a hydrogen at position 3 has been replaced by a methylsulfinyl group. A glucosinolate hydrolysis product found in many members of the Brassicaceae family, it is a quorum-sensing inhibitor (QSI) of the bacterial pathogen Pseudomonas aeruginosa. It has a role as a quorum sensing inhibitor, an apoptosis inducer and a plant metabolite. It is a sulfoxide and an isothiocyanate.
Names & identifiers
- Preferred name
- Iberin
- IUPAC
- 1-isothiocyanato-3-methylsulfinylpropane
- English name
- IBERIN
- Molecular formula
- C5H9NOS2
- Molecular weight
- 163.26
Names & synonyms
Iberin505-44-21-Isothiocyanato-3-(methylsulfinyl)propane3-Methylsulfinylpropyl isothiocyanate1-isothiocyanato-3-methylsulfinylpropaneIMSPRZ680L4LP3CHEBI:894941-isothiocyanato-3-(methylsulphinyl)propaneDTXSID301339465Propane, 1-isothiocyanato-3-(methylsulfinyl)-NSC-321801
Show more names
lberinIBERIN(RG)Iberin (NSC 321801)3-(Methylsulfinyl)propyl isothiocyanateMethyl(3-isothiocyanatopropyl) sulfoxide3-methylsulfinylpropylimino(thioxo)methane
RefChem:147561DTXCID801769071NSC 3218013-MethylsulphinylpropylisothiocyanateMETHYLSULFINYLPROPYLISOTHIOCYANATE1-isothiocyanato-3-methanesulfinylpropaneMFCD010765933-isothiocyanatopropyl methyl sulfoxide
Database identifiers
- CAS
505-44-2- PubChem CID
- 10455
- DTXSID
DTXSID301339465
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 80.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 140
Experimental & physicochemical properties
Physical DescriptionSolid
Physicochemical properties
- Boiling point
- 240.37 °C · 240.37°C (rough estimate)
- Density
- 1.142 · 1.142 (estimate)
- refractive index
- 1.5237 · 1.5237 (estimate)
- storage temp.
- Hygroscopic, Refrigerator, under inert atmosphere
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Oil
- color
- Colourless
- Stability
- Moisture Sensitive
- InChIKey
- LELAOEBVZLPXAZ-UHFFFAOYSA-N
- SMILES
- [S](=O)(CCCN=C=S)C
- FDA UNII
- 680 L4LP3 · RZ680L4LP3
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 77 · NA.77
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H301+H311+H331 (25%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
P233, P260, P261, P262, P264, P264+P265, P270, P271, P273, P280, P284, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P361+P364, P362+P364, P391, P403, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (25%)
Safety data
- wgk
- WGK 3
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS08,GHS05
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- target organs
- Respiratory system
- Hazard statements
- H332-H334-H318-H302-H312-H315-H335
- Hazard Classifications
- Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 OralAquatic Acute 1Aquatic Chronic 1Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P261-P271-P304+P340-P312-P280-P302+P352-P312-P322-P363-P501-P264-P280-P302+P352-P321-P332+P313-P362-P280-P305+P351+P338-P310-P261-P285-P304+P341-P342+P311-P501
Chemistry & industry
Applications
UsesIberin is a natural isothiocyanate found in cruciferous plants. Iberin is know to exhibit anticancer efficacy mediated via induction of cell cycle arrest and apoptosis in human neuroblastoma cells and has strong potential for development as a therapeutic agent against cancer.
Suppliers52 total
艾吉析科技（上海）有限公司17717235263 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
咸宁深蓝生物医药研发有限公司18171815831 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
苏州市森菲达化工有限公司18796480002 18796480002 · [email protected]
湖北科乐精细化工有限公司027-59101668 19945030958 · [email protected]
上海微佳禾生物科技有限公司17502176150; 17502176150 · [email protected]
Nantong HI-FUTURE Biology Co., Ltd.+86-18051384581 · [email protected]
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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