Cas no 74542-17-9 (6-(Methylthio)hexyl glucosinolate)
74542-17-9 structure
Product Name:6-(Methylthio)hexyl glucosinolate
CAS No:74542-17-9
MF:C14H27NO9S3
MW:449.560481309891
CID:1997626
PubChem ID:46173875
Update Time:2025-04-21
6-(Methylthio)hexyl glucosinolate Chemical and Physical Properties
Names and Identifiers
-
- 6-(Methylthio)hexyl glucosinolate
- Glucolesquerellin (6-Methylthiohexyl-GS)
- C17250
- CHEBI:80987
- DTXSID10904964
- 74542-17-9
- 6-Methylthiohexyl glucosinolate
- Glucolesquerellin
- Q27154956
- NS00094484
- ((e)-(7-Methylsulphanyl-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)sulphanylheptylidene)amino) sulphuric acid
- DTXCID601334088
- [(e)-[7-Methylsulphanyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanylheptylidene]amino] sulphate
- [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 7-methylsulfanyl-N-sulfooxyheptanimidothioate
- ((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl) 7-methylsulfanyl-N-sulfooxyheptanimidothioate
- ((e)-(7-Methylsulfanyl-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)sulfanylheptylidene)amino) sulfuric acid
- ((e)-(7-Methylsulphanyl-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)sulphanylheptylidene)amino) sulphate
- [(e)-[7-Methylsulphanyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanylheptylidene]amino] sulphuric acid
- [(e)-[7-Methylsulfanyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylheptylidene]amino] sulfuric acid
-
- Inchi： 1S/C14H27NO9S3/c1-25-7-5-3-2-4-6-10(15-24-27(20,21)22)26-14-13(19)12(18)11(17)9(8-16)23-14/h9,11-14,16-19H,2-8H2,1H3,(H,20,21,22)/t9-,11-,12+,13-,14+/m1/s1
- InChI Key： ZAKICGFSIJSCSF-LPUQOGTASA-N
- SMILES： S(C(CCCCCCSC)=NOS(=O)(=O)O)[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
Computed Properties
- Exact Mass: 449.08479496g/mol
- Monoisotopic Mass: 449.08479496g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 5
- Hydrogen Bond Acceptor Count: 12
- Heavy Atom Count: 27
- Rotatable Bond Count: 12
- Complexity: 555
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 5
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 1
- XLogP3: 0.4
- Topological Polar Surface Area: 225?2
6-(Methylthio)hexyl glucosinolate Related Literature
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Jieun Kim,Han-Saem Park,Tae-Hee Kim,Sung Yeol Kim,Hyun-Kon Song Phys. Chem. Chem. Phys., 2014,16, 5295-5300
-
Fuming Xiao,Mengzhu Wang,Yunxiang Lei,Wenbo Dai,Yunbing Zhou,Miaochang Liu,Wenxia Gao,Xiaobo Huang,Huayue Wu J. Mater. Chem. C, 2020,8, 17410-17416
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Robert P. Davies,Maria A. Giménez,Laura Patel,Andrew J. P. White Dalton Trans., 2008, 5705-5707
-
Wenjie Zhao,Hua Hou,Yuchun Jin,Zhixiang Zeng,Xuedong Wu,Qunji Xue RSC Adv., 2014,4, 60307-60315
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