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83807-06-1 | DIBENZO(b,f)THIEPIN, 3-METHOXY-10-METHYL-11-PHENYL-
CAS No: 83807-06-1 Catalog No: AG004WKE MDL No:
Product Description
Catalog Number:
AG004WKE
Chemical Name:
DIBENZO(b,f)THIEPIN, 3-METHOXY-10-METHYL-11-PHENYL-
CAS Number:
83807-06-1
Molecular Formula:
C22H18OS
Molecular Weight:
330.4427
IUPAC Name:
2-methoxy-6-methyl-5-phenylbenzo[b][1]benzothiepine
InChI:
InChI=1S/C22H18OS/c1-15-18-10-6-7-11-20(18)24-21-14-17(23-2)12-13-19(21)22(15)16-8-4-3-5-9-16/h3-14H,1-2H3
InChI Key:
VJNUNTNIJMOPAL-UHFFFAOYSA-N
SMILES:
COc1ccc2c(c1)Sc1ccccc1C(=C2c1ccccc1)C
UNII:
4LR69V8121
Properties
Complexity:
465
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
330.108g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
330.445g/mol
Monoisotopic Mass:
330.108g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
34.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.5
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