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82813-85-2 | Thieno[3,4-d]-1,3-dioxole, tetrahydro-2,2-dimethyl-,5,5-dioxide
CAS No: 82813-85-2 Catalog No: AG004T5N MDL No:
Product Description
Catalog Number:
AG004T5N
Chemical Name:
Thieno[3,4-d]-1,3-dioxole, tetrahydro-2,2-dimethyl-,5,5-dioxide
CAS Number:
82813-85-2
Molecular Formula:
C7H12O4S
Molecular Weight:
192.2328
IUPAC Name:
2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole 5,5-dioxide
InChI:
InChI=1S/C7H12O4S/c1-7(2)10-5-3-12(8,9)4-6(5)11-7/h5-6H,3-4H2,1-2H3
InChI Key:
AUVAYKUAZKEFGY-UHFFFAOYSA-N
SMILES:
CC1(C)OC2C(O1)CS(=O)(=O)C2
NSC Number:
137087
Properties
Complexity:
265
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
192.046g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
192.229g/mol
Monoisotopic Mass:
192.046g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
61A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.3
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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