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1259977-97-3

1259977-97-3 | [1]Benzothieno[2,3-f]-1,4-thiazepin-5(2H)-one, 3,4-dihydro-9-(phenylmethoxy)-

CAS No: 1259977-97-3 Catalog No: AG000QN3 MDL No:

Product Description

Catalog Number:
AG000QN3
Chemical Name:
[1]Benzothieno[2,3-f]-1,4-thiazepin-5(2H)-one, 3,4-dihydro-9-(phenylmethoxy)-
CAS Number:
1259977-97-3
Molecular Formula:
C18H15NO2S2
Molecular Weight:
341.4472
IUPAC Name:
9-phenylmethoxy-3,4-dihydro-2H-[1]benzothiolo[2,3-f][1,4]thiazepin-5-one
InChI:
InChI=1S/C18H15NO2S2/c20-18-17-16(22-9-8-19-18)14-10-13(6-7-15(14)23-17)21-11-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,19,20)
InChI Key:
IICIULLWQJHFOV-UHFFFAOYSA-N
SMILES:
O=C1NCCSc2c1sc1c2cc(cc1)OCc1ccccc1

Properties

Complexity:
427  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
341.054g/mol
Formal Charge:
0
Heavy Atom Count:
23  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
341.443g/mol
Monoisotopic Mass:
341.054g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
91.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.3  

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