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481047-13-6 | Pyrrolo[1,2-d][1,4]thiazepin-5(4H)-one, 4-ethylhexahydro-4-methyl-, (4S,9aS)- (9CI)
CAS No: 481047-13-6 Catalog No: AG00E772 MDL No:
Product Description
Catalog Number:
AG00E772
Chemical Name:
Pyrrolo[1,2-d][1,4]thiazepin-5(4H)-one, 4-ethylhexahydro-4-methyl-, (4S,9aS)- (9CI)
CAS Number:
481047-13-6
IUPAC Name:
(4S,9aS)-4-ethyl-4-methyl-1,2,7,8,9,9a-hexahydropyrrolo[1,2-d][1,4]thiazepin-5-one
InChI:
InChI=1S/C11H19NOS/c1-3-11(2)10(13)12-7-4-5-9(12)6-8-14-11/h9H,3-8H2,1-2H3/t9-,11-/m0/s1
InChI Key:
GGNLYDGKZKRGPC-ONGXEEELSA-N
Properties
Complexity:
243
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
213.119g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
213.339g/mol
Monoisotopic Mass:
213.119g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
45.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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