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29747-02-2 | 1H-Cyclopenta[e]thieno[3,4-g]isobenzofuran-1,3(6H)-dione (9CI)
CAS No: 29747-02-2 Catalog No: AG002ZA0 MDL No:
Product Description
Catalog Number:
AG002ZA0
Chemical Name:
1H-Cyclopenta[e]thieno[3,4-g]isobenzofuran-1,3(6H)-dione (9CI)
CAS Number:
29747-02-2
Molecular Formula:
C13H6O3S
Molecular Weight:
242.2499
IUPAC Name:
4-oxa-9-thiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(15),2(6),7,11,13-pentaene-3,5-dione
InChI:
InChI=1S/C13H6O3S/c14-12-10-7-3-1-2-6(7)8-4-17-5-9(8)11(10)13(15)16-12/h1-3,5H,4H2
InChI Key:
BJGJBVFBHUIPJO-UHFFFAOYSA-N
SMILES:
O=C1OC(=O)c2c1c1=CC=Cc1c1c2=CSC1
Properties
Complexity:
656
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
242.004g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
242.248g/mol
Monoisotopic Mass:
242.004g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
68.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.5
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