Home Other Building Blocks 2,3,4,5-tetrahydro-1-benzothiepin-5-one

2,3,4,5-tetrahydro-1-benzothiepin-5-one

CAS No.:
21609-70-1
Catalog Number:
AG00BHQ7
Molecular Formula:
C10H10OS
Molecular Weight:
178.2508
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Product Description
Catalog Number:
AG00BHQ7
Chemical Name:
2,3,4,5-tetrahydro-1-benzothiepin-5-one
CAS Number:
21609-70-1
Molecular Formula:
C10H10OS
Molecular Weight:
178.2508
MDL Number:
MFCD00090357
IUPAC Name:
3,4-dihydro-2H-1-benzothiepin-5-one
InChI:
InChI=1S/C10H10OS/c11-9-5-3-7-12-10-6-2-1-4-8(9)10/h1-2,4,6H,3,5,7H2
InChI Key:
WKSQUBWTMSEHDF-UHFFFAOYSA-N
SMILES:
O=C1CCCSc2c1cccc2
NSC Number:
403933
Properties
Complexity:
179  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
178.045g/mol
Formal Charge:
0
Heavy Atom Count:
12  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
178.249g/mol
Monoisotopic Mass:
178.045g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
42.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3  
Literature
Title Journal
Novel synthesis of [1]-benzothiepino[5,4-b]pyridine-3-carbonitriles and their anti-inflammatory properties. Bioorganic & medicinal chemistry 20070315
Properties