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90615-45-5 | 1H-2,5-Benzothiazocin-6(3H)-one, 4,5-dihydro-1-phenyl-
CAS No: 90615-45-5 Catalog No: AG006C63 MDL No:
Product Description
Catalog Number:
AG006C63
Chemical Name:
1H-2,5-Benzothiazocin-6(3H)-one, 4,5-dihydro-1-phenyl-
CAS Number:
90615-45-5
Molecular Formula:
C16H15NOS
Molecular Weight:
269.3614
IUPAC Name:
1-phenyl-1,3,4,5-tetrahydro-2,5-benzothiazocin-6-one
InChI:
InChI=1S/C16H15NOS/c18-16-14-9-5-4-8-13(14)15(19-11-10-17-16)12-6-2-1-3-7-12/h1-9,15H,10-11H2,(H,17,18)
InChI Key:
CASQRFDKHPFYHL-UHFFFAOYSA-N
SMILES:
O=C1NCCSC(c2c1cccc2)c1ccccc1
Properties
Complexity:
314
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:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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