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Home > Other Building Blocks > 100981-05-3
100981-05-3 | 1,3-Dioxane-4,6-dione, 5-[bis(methylthio)methylene]-2,2-dimethyl-
CAS No: 100981-05-3 Catalog No: AG0003CU MDL No:MFCD00107207
Product Description
Catalog Number:
AG0003CU
Chemical Name:
1,3-Dioxane-4,6-dione, 5-[bis(methylthio)methylene]-2,2-dimethyl-
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
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
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
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