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141492-50-4 | 1,4-Benzodioxin, 2,3-dihydro-6-isothiocyanato-
CAS No: 141492-50-4 Catalog No: AG001GGL MDL No:MFCD00175465
Product Description
Catalog Number:
AG001GGL
Chemical Name:
1,4-Benzodioxin, 2,3-dihydro-6-isothiocyanato-
CAS Number:
141492-50-4
Molecular Formula:
C9H7NO2S
Molecular Weight:
193.2224
MDL Number:
MFCD00175465
IUPAC Name:
6-isothiocyanato-2,3-dihydro-1,4-benzodioxine
InChI:
InChI=1S/C9H7NO2S/c13-6-10-7-1-2-8-9(5-7)12-4-3-11-8/h1-2,5H,3-4H2
InChI Key:
KALNNFRLHRAJNK-UHFFFAOYSA-N
SMILES:
S=C=Nc1ccc2c(c1)OCCO2
Properties
Complexity:
228
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
193.02g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
193.22g/mol
Monoisotopic Mass:
193.02g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
62.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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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