Basic information
- CAS
3866-79-3- Standard SMILES
Cc1ccc(S(=O)(=O)SCCCSS(=O)(=O)c2ccc(C)cc2)cc1- InChIKey
QOICHLMIPNOKLN-UHFFFAOYSA-N- Molecular formula
- C17H20O4S4
- Average molar mass
- 416.6 g/mol
- Monoisotopic mass
- 416.02444312
Overview
See other relationships...
Names & identifiers
- Preferred name
- S-(3-(((4-Methylphenyl)(dioxido)sulfanyl)thio)propyl) 4-methylbenzenesulfonothioate
- IUPAC
- 1-methyl-4-[3-(4-methylphenyl)sulfonylsulfanylpropylsulfanylsulfonyl]benzene
- English name
- TRIMETHYLENE DI(THIOTOSYLATE)
- Molecular formula
- C17H20O4S4
- Molecular weight
- 416.6
Names & synonyms
3866-79-3NSC82472MFCD000149181,3-Di(p-tosylthio)propaneS-(3-(((4-Methylphenyl)(dioxido)sulfanyl)thio)propyl) 4-methylbenzenesulfonothioate1,3-Propanedithiol ditosylateMLS0026944931,3-Bis(4-methylbenzenesulfonylthio)propane1-methyl-4-[3-(4-methylphenyl)sulfonylsulfanylpropylsulfanylsulfonyl]benzene1-methyl-4-[3-(p-tolylsulfonylsulfanyl)propylsulfanylsulfonyl]benzene1,3-Propanediyl di(thiotosylate)4-Methyl-benzenesulfonothioic Acid S,S'-1,3-Propanediyl Ester;1,3-Bis(4-methylbenzenesulfonylthio)propane;1,3-Propanedithiol Ditosylate;NSC 82472;Trimethylene di-p-Toluenethiosulfonate;
Show more names
s,s'NSC 82472TRIMETHYLENE DI(THIOTOSYLATE)1,3-Propanediylbis(tosyl sulfide)1,3-bis(p-toluenesulfonylthio)propaneTrimethylene di-p-toluenethiosulfonate
Trimethylene Bis(p-toluenethiosulfonate)1,3-ditosylmercaptopropane1,3-PropanedithiolditosylateCHEMBL1717071SCHEMBL14024173DTXSID60191963HMS3086M11NSC 82472
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 136 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 8
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 534
Physicochemical properties
- Melting point
- 64 · 64-67 °C
- Boiling point
- 592.3 · 592.3±60.0 °C(Predicted)
- Density
- 1.34 · 1.340±0.06 g/cm3(Predicted)
- form
- powder to crystal
- color
- White to Almost white
- BRN
- 2020157 · 2020157
- InChI
- 1S/C17H20O4S4/c1-14-4-8-16(9-5-14)24(18,19)22-12-3-13-23-25(20,21)17-10-6-15(2)7-11-17/h4-11H,3,12-13H2,1-2H3
- InChIKey
- QOICHLMIPNOKLN-UHFFFAOYSA-N
- SMILES
- Cc1ccc(cc1)S(=O)(=O)SCCCSS(=O)(=O)c2ccc(C)cc2
- CAS DataBase Reference
- 3866 · 3866-79-3
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
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
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 2930.90.2900
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 22-24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
UsesTrimethylene Di(thiotosylate) is used as a reactant in the enantioselective total synthesis of (-)-O-methylpallidinine, which is a naturally occurring morphinan alkaloid.
Suppliers41 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
Aladdin Scientific[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
宝鸡缔都医药化工有限公司029-81145305 17791533577 · [email protected]
四川库利南科技有限公司400-1166-196 18981987031 · [email protected]
北京伊诺凯科技有限公司15652467323 · [email protected]
艾科试剂4008-755-333 18080918076 · [email protected]
上海思域化工科技有限公司86-21-34053660 · [email protected]
TCI AMERICA800-4238616 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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