Home Other Building Blocks 100981-05-3
100981-05-3,MFCD00107207
Catalog No.:AA0003A2
100981-05-3 | 5-(Bis(methylthio)methylene)-2,2-dimethyl-1,3-dioxane-4,6-dione
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  • Technical Information
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Technical Information
Catalog Number:
AA0003A2
Chemical Name:
5-(Bis(methylthio)methylene)-2,2-dimethyl-1,3-dioxane-4,6-dione
CAS Number:
100981-05-3
Molecular Formula:
C9H12O4S2
Molecular Weight:
248.3192
MDL Number:
MFCD00107207
IUPAC Name:
5-[bis(methylsulfanyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
InChI:
InChI=1S/C9H12O4S2/c1-9(2)12-6(10)5(7(11)13-9)8(14-3)15-4/h1-4H3
InChI Key:
OCIGQKNRHXFMQJ-UHFFFAOYSA-N
SMILES:
CSC(=C1C(=O)OC(OC1=O)(C)C)SC
Properties
Computed Properties
 
Complexity:
305  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
248.018g/mol
Formal Charge:
0
Heavy Atom Count:
15  
Hydrogen Bond Acceptor Count:
6  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
248.311g/mol
Monoisotopic Mass:
248.018g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
103A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1  

Synonyms
 
100981-05-3 
5-(bis(methylthio)methylene)-2,2-dimethyl-1,3-dioxane-4,6-dione 
ACMC-20e9lt 
SCHEMBL372136 
AC1LX596 
CTK3J9410 
KS-00001EUP 
DTXSID70365092 
HMS1651B05 
CS-M2689 
ZINC2086856 
3317AH 
5-[bis(methylsulfanyl)methylene]-2,2-dimethyl-1,3-dioxane-4,6-dione 
STK838965 
AKOS005096871 
MCULE-8652032133 
NCGC00337029-01 
AJ-33496 
CJ-32802 
TX-018265 
FT-0764546 
VU0494001-1 
6B-036 
Meldrum's Acid Conjugate Acceptor 
AB01330351-02 
AF-615/31154051 
C-57148 
CU-00000000271-1 
F0729-0119 
1,3-Dioxane-4,6-dione, 5-[bis(methylthio)methylene]-2,2-dimethyl- 
5-(bis-methylsulfanyl-methylene)-2,2-dimethyl-[1,3]dioxane-4,6-dione 
C9H12O4S2 
ZINC02086856 
CID1745128 
5-[bis(methylsulfanyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione 
Bis(Methylthio)methylene meldrums acid 
1,3-Dioxane-4,6-dione,5-[bis(methylthio)methylene]-2,2-dimethyl- 
5-[bis(methylthio)methylene]-2,2-dimethyl-1,3-dioxane-4,6-dione 
5-[Bis(methylsulfanyl)methylene]-2,2-dimethyl-[1,3]dioxan-4,6-dione 
OCIGQKNRHXFMQJ-UHFFFAOYSA-N 
Literature

Title: Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis.

Journal: Bioorganic & medicinal chemistry letters 20101101

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