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138168-40-8 | 1H-Benzocycloheptene-1,4,7-trione, 6-(phenylthio)-
CAS No: 138168-40-8 Catalog No: AG001832 MDL No:
Product Description
Catalog Number:
AG001832
Chemical Name:
1H-Benzocycloheptene-1,4,7-trione, 6-(phenylthio)-
CAS Number:
138168-40-8
Molecular Formula:
C17H10O3S
Molecular Weight:
294.3245
IUPAC Name:
6-phenylsulfanylbenzo[7]annulene-1,4,7-trione
InChI:
InChI=1S/C17H10O3S/c18-14-8-9-15(19)13-10-17(16(20)7-6-12(13)14)21-11-4-2-1-3-5-11/h1-10H
InChI Key:
UNYVVXCBULOCHL-UHFFFAOYSA-N
SMILES:
O=c1ccc2c(cc1Sc1ccccc1)C(=O)C=CC2=O
NSC Number:
640192
Properties
Complexity:
628
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
294.035g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
294.324g/mol
Monoisotopic Mass:
294.035g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
76.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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