sales@angenesci.com
Login | Register
logo
Structures Search
Home Other Building Blocks 3,4-dihydro-2H-1,5-benzodioxepine-7-thiol

3,4-dihydro-2H-1,5-benzodioxepine-7-thiol

CAS No.:
786728-92-5
Catalog Number:
AG019K0B
Molecular Formula:
C9H10O2S
Molecular Weight:
182.2395
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
Product Description
Catalog Number:
AG019K0B
Chemical Name:
3,4-dihydro-2H-1,5-benzodioxepine-7-thiol
CAS Number:
786728-92-5
Molecular Formula:
C9H10O2S
Molecular Weight:
182.2395
MDL Number:
MFCD06355957
IUPAC Name:
3,4-dihydro-2H-1,5-benzodioxepine-7-thiol
InChI:
InChI=1S/C9H10O2S/c12-7-2-3-8-9(6-7)11-5-1-4-10-8/h2-3,6,12H,1,4-5H2
InChI Key:
XBLKRYDMZYKNFI-UHFFFAOYSA-N
SMILES:
Sc1ccc2c(c1)OCCCO2
Properties
Complexity:
152  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
182.04g/mol
Formal Charge:
0
Heavy Atom Count:
12  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
182.237g/mol
Monoisotopic Mass:
182.04g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
19.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2  
Literature
Title Journal
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. Bioorganic & medicinal chemistry letters 20101101
Properties