Basic information
- CAS
592-95-0- Standard SMILES
CS(=O)C=CCCN=C=S- InChIKey
QKGJFQMGPDVOQE-UHFFFAOYSA-N- Molecular formula
- C6H9NOS2
- Average molar mass
- 175.3 g/mol
- Monoisotopic mass
- 175.01255626
Names & identifiers
- Preferred name
- 4-Isothiocyanato-1-methylsulfinylbut-1-ene
- IUPAC
- 4-isothiocyanato-1-methylsulfinylbut-1-ene
- English name
- Sulforaphene
- Molecular formula
- C6H9NOS2
- Molecular weight
- 175.27
Names & synonyms
L-SULFORAPHENE4-isothiocyanato-1-methylsulfinylbut-1-ene(-)4-Isothiocyanato-4R-methylsulfinyl)-1-buteneSCHEMBL994470DTXSID401028336RAPHANINsativin(1E)-4-Isothiocyanato-1-(methylsulfinyl)-1-buteneSul aphenesulforapheneSulphoraphenS-SULFORAPHENE
Show more names
L-SULPHORAPHENESULFORAPHENE, L-
Database identifiers
- CAS
592-95-0- PubChem CID
- 11620
- DTXSID
DTXSID401028336
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 80.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 182
Physicochemical properties
- alpha
- 19 · D19 -107° (c = 1.37 in chloroform); D14 -136° (c = 1.38 in alcohol)
- Boiling point
- 0.015 · bp0.015 125-130°
- Density
- 1.16 · 1.16±0.1 g/cm3(Predicted)
- storage temp.
- Refrigerator, Under inert atmosphere
- solubility
- Acetonitrile (Slightly), Chloroform (Slightly), DMSO (Slightly), Ethylacetate (Slightly)
- form
- Slightly yellowish liquid.
- color
- Colourless to Yellow
- InChI
- InChI=1S/C6H9NOS2/c1-10(8)5-3-2-4-7-6-9/h3,5H,2,4H2,1H3
- InChIKey
- QKGJFQMGPDVOQE-UHFFFAOYSA-N
- SMILES
- C(S(C)=O)=CCCN=C=S
- CAS DataBase Reference
- 592 · 592-95-0
- FDA UNII
- 9 MC39IO · NCO9MC39IO
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Chemistry & industry
Applications
UsesSulforaphene is an extract from the seeds of Raphanus sativus and displays anti-inflammatory and anti-cancer activity.
Upstream & downstream products
Upstream raw materials
Suppliers100 total
陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
成都普瑞法科技开发有限公司+86-028-82633397 18982077548 · [email protected]
銘瑞集團有限公司17318633522 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
上海纯优生物科技有限公司15921393123 18302135232 · [email protected]
成都彼样生物科技有限公司18108052721 · [email protected]
上海哲研生物科技有限公司021-18017610038 18017610038 · [email protected]
成都健腾生物技术有限公司028-85159085 18080455027 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
武汉众志诚生物技术有限公司13628624121 13628604890 · [email protected]
成都普睿法药物研发有限公司82633860 18982077548 · [email protected]
Aladdin Scientific[email protected]
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
上海晶抗生物工程有限公司021-54721350 13524668266 · [email protected]
上海颖心实验室设备有限公司021-59178156 17002132182 · [email protected]
广东方信生物科技有限公司0751-2838688 13376594225 · [email protected]
上海诗丹德标准技术服务有限公司021-021-57127007-6622-6622 17621252073 · [email protected]
United Life Science020-82099279 18988968278 · [email protected]
成都普思生物科技股份有限公司028-85370565-229 18080489829 · [email protected]
MedBio脉铂医药021-69568360 18916172912 · [email protected]
銳迪國際科技有限公司18024082417 · [email protected]
医恩医疗系统研发（上海）有限公司021-58958002 18930822973 · [email protected]
武汉市皇臻生物化工有限公司13795480948 · [email protected]
武汉丰泰威远科技有限公司027-87465837 19945049750 · [email protected]
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上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
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武汉天植生物技术有限公司18607101326 15172504745 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
四川精萃天成药物科技有限公司028-87865381 18108190480 · [email protected]
上海萄普生物医药技术有限公司15900573766 18018507602 · [email protected]
武汉峰耀同辉化学制品有限公司027-87466205 15377579727 · [email protected]
Wuhan ChemNorm Biotech Co.,Ltd.+86-27-8439 4403 18971486879 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
风咏生物（AbMole）021-10000000 13000000000 · [email protected]
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上海澄绍生物科技有限公司021-61847300 13341622919 · [email protected]
西安莱茵生物科技有限公司86-(0)29-85992781 17792393971 · [email protected]
上海如吉生物科技发展有限公司021-69955236-807 13918189704 · [email protected]
Related reactions
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Compound notes
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