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{8-thiatricyclo[7.4.0.0²,?]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl}boronic acid

{8-thiatricyclo[7.4.0.0²,?]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl}boronic acid

CAS: 108847-20-7

Formula: C12H9BO2S

SMILES: OB(O)C1=CC=CC2=C1C1=C(S2)C=CC=C1

IUPAC: {8-thiatricyclo[7.4.0.0²,?]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl}boronic acid

InChI: InChI=1S/C12H9BO2S/c14-13(15)9-5-3-7-11-12(9)8-4-1-2-6-10(8)16-11/h1-7,14-15H

Composition: C (63.20%), H (3.98%), B (4.74%), O (14.03%), S (14.06%)

Molar Mass: 228.07

Atom Count: 25

Heavy Atom Count: 16

Properties
Properties
Common Names N/A
Aromatic Ring Count 3
Asymmetric Atom Count 0
Exact Mass 228.041631
Formal Charge 0
FSP3 0
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 2
Hydrogen Bond Donor Count 2
InChIKey JJMKWIWQQJZXDP-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 60.18
Topological Polar Surface Area 40.46
Polarizability 27.3
Ring Count 3
Rotatable Bond Count 1

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