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8-thiatricyclo[7.4.0.0²,?]trideca-1(9),2(7),3,5,10,12-hexaene-6-carboxylic acid

8-thiatricyclo[7.4.0.0²,?]trideca-1(9),2(7),3,5,10,12-hexaene-6-carboxylic acid

CAS: 2786-08-5

Formula: C13H8O2S

SMILES: OC(=O)C1=CC=CC2=C1SC1=C2C=CC=C1

IUPAC: 8-thiatricyclo[7.4.0.0²,?]trideca-1(9),2(7),3,5,10,12-hexaene-6-carboxylic acid

InChI: InChI=1S/C13H8O2S/c14-13(15)10-6-3-5-9-8-4-1-2-7-11(8)16-12(9)10/h1-7H,(H,14,15)

Composition: C (68.40%), H (3.53%), O (14.02%), S (14.05%)

Molar Mass: 228.27

Atom Count: 24

Heavy Atom Count: 16

Properties
Properties
Common Names N/A
Aromatic Ring Count 3
Asymmetric Atom Count 0
Exact Mass 228.024500672
Formal Charge 0
FSP3 0
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 2
Hydrogen Bond Donor Count 1
InChIKey WHDBZUDFOQNASQ-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 62.89
Topological Polar Surface Area 37.3
Polarizability 26.38
Ring Count 3
Rotatable Bond Count 1

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