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14944-00-4 | 1,4-Benzothiazepin-5(2H)-one, 3,4-dihydro-
CAS No: 14944-00-4 Catalog No: AG001LPV MDL No:MFCD00030761
Product Description
Catalog Number:
AG001LPV
Chemical Name:
1,4-Benzothiazepin-5(2H)-one, 3,4-dihydro-
CAS Number:
14944-00-4
Molecular Formula:
C9H9NOS
Molecular Weight:
179.2389
MDL Number:
MFCD00030761
IUPAC Name:
3,4-dihydro-2H-1,4-benzothiazepin-5-one
InChI:
InChI=1S/C9H9NOS/c11-9-7-3-1-2-4-8(7)12-6-5-10-9/h1-4H,5-6H2,(H,10,11)
InChI Key:
FSBGEQZKWJSKIW-UHFFFAOYSA-N
SMILES:
O=C1NCCSc2c1cccc2
Properties
Complexity:
183
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
179.04g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
179.237g/mol
Monoisotopic Mass:
179.04g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
54.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
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