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3,7-dithiatricyclo[6.4.0.0²,?]dodeca-1(8),2(6),4,9,11-pentaene-4-carboxylic acid

3,7-dithiatricyclo[6.4.0.0²,?]dodeca-1(8),2(6),4,9,11-pentaene-4-carboxylic acid

CAS: 30126-05-7

Formula: C11H6O2S2

SMILES: OC(=O)C1=CC2=C(S1)C1=C(S2)C=CC=C1

IUPAC: 3,7-dithiatricyclo[6.4.0.0²,?]dodeca-1(8),2(6),4,9,11-pentaene-4-carboxylic acid

InChI: InChI=1S/C11H6O2S2/c12-11(13)9-5-8-10(15-9)6-3-1-2-4-7(6)14-8/h1-5H,(H,12,13)

Composition: C (56.39%), H (2.58%), O (13.66%), S (27.37%)

Molar Mass: 234.29

Atom Count: 21

Heavy Atom Count: 15

Properties
Properties
Common Names N/A
Aromatic Ring Count 3
Asymmetric Atom Count 0
Exact Mass 233.980921781
Formal Charge 0
FSP3 0
Hetero Ring Count 2
Hydrogen Bond Acceptor Count 2
Hydrogen Bond Donor Count 1
InChIKey HJMXTNQVXZTBHZ-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 59.56
Topological Polar Surface Area 37.3
Polarizability 25.03
Ring Count 3
Rotatable Bond Count 1

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