Home Other Building Blocks 1lambda6-thiepane-1,1,4-trione

1lambda6-thiepane-1,1,4-trione

CAS No.:
41511-88-0
Catalog Number:
AG01B3ZR
Molecular Formula:
C6H10O3S
Molecular Weight:
162.2068
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Product Description
Catalog Number:
AG01B3ZR
Chemical Name:
1lambda6-thiepane-1,1,4-trione
CAS Number:
41511-88-0
Molecular Formula:
C6H10O3S
Molecular Weight:
162.2068
MDL Number:
MFCD00460697
IUPAC Name:
1,1-dioxothiepan-4-one
InChI:
InChI=1S/C6H10O3S/c7-6-2-1-4-10(8,9)5-3-6/h1-5H2
InChI Key:
KDZIXNJWKFGGSI-UHFFFAOYSA-N
SMILES:
O=C1CCCS(=O)(=O)CC1
Properties
Complexity:
222  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
162.035g/mol
Formal Charge:
0
Heavy Atom Count:
10  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
162.203g/mol
Monoisotopic Mass:
162.035g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
59.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.6  
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