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89556-92-3 | 3H-Pyrrolo[1,2-a]azepin-3-one, 9-(1,3-dithian-2-ylidene)octahydro-
CAS No: 89556-92-3 Catalog No: AG003ZFZ MDL No:
Product Description
Catalog Number:
AG003ZFZ
Chemical Name:
3H-Pyrrolo[1,2-a]azepin-3-one, 9-(1,3-dithian-2-ylidene)octahydro-
CAS Number:
89556-92-3
Molecular Formula:
C13H19NOS2
Molecular Weight:
269.4261
IUPAC Name:
9-(1,3-dithian-2-ylidene)-2,5,6,7,8,9a-hexahydro-1H-pyrrolo[1,2-a]azepin-3-one
InChI:
InChI=1S/C13H19NOS2/c15-12-6-5-11-10(4-1-2-7-14(11)12)13-16-8-3-9-17-13/h11H,1-9H2
InChI Key:
VCFRORXCWFNEQW-UHFFFAOYSA-N
SMILES:
O=C1CCC2N1CCCCC2=C1SCCCS1
Properties
Complexity:
345
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
269.091g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
269.421g/mol
Monoisotopic Mass:
269.091g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
70.9A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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