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89813-66-1 | 1,5-Benzothiazepin-4(5H)-one, 2,3-dihydro-3-methyl-2-phenyl-, trans-
CAS No: 89813-66-1 Catalog No: AG003Y15 MDL No:
Product Description
Catalog Number:
AG003Y15
Chemical Name:
1,5-Benzothiazepin-4(5H)-one, 2,3-dihydro-3-methyl-2-phenyl-, trans-
CAS Number:
89813-66-1
Molecular Formula:
C16H15NOS
Molecular Weight:
269.3614
IUPAC Name:
3-methyl-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
InChI:
InChI=1S/C16H15NOS/c1-11-15(12-7-3-2-4-8-12)19-14-10-6-5-9-13(14)17-16(11)18/h2-11,15H,1H3,(H,17,18)
InChI Key:
MVSHABWUNDVCMR-UHFFFAOYSA-N
SMILES:
C[C@@H]1C(=O)Nc2c(S[C@H]1c1ccccc1)cccc2
Properties
Complexity:
327
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
269.087g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
269.362g/mol
Monoisotopic Mass:
269.087g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
54.4A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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