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1531-77-7 | 6,11-Dihydrodibenzo[b,e]thiepin-11-one
CAS No: 1531-77-7 Catalog No: AG0034P8 MDL No:MFCD02093738
Product Description
Catalog Number:
AG0034P8
Chemical Name:
6,11-Dihydrodibenzo[b,e]thiepin-11-one
CAS Number:
1531-77-7
Molecular Formula:
C14H10OS
Molecular Weight:
226.2936
MDL Number:
MFCD02093738
IUPAC Name:
6H-benzo[c][1]benzothiepin-11-one
InChI:
InChI=1S/C14H10OS/c15-14-11-6-2-1-5-10(11)9-16-13-8-4-3-7-12(13)14/h1-8H,9H2
InChI Key:
JGJDEWXZEIHBNW-UHFFFAOYSA-N
SMILES:
O=C1c2ccccc2SCc2c1cccc2
EC Number:
216-241-1
Properties
Complexity:
276
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
226.045g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
226.293g/mol
Monoisotopic Mass:
226.045g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
42.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
Literature
| Title | Journal |
|---|---|
| Dibenzo[b,e]thiepin-11(6H)-one. | Acta crystallographica. Section E, Structure reports online 20100201 |
| 11-[3-(Dimethyl-amino)prop-yl]-6,11-dihydro-dibenzo[b,e]thiepin-11-ol. | Acta crystallographica. Section E, Structure reports online 20100101 |
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