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4-(thiomorpholine-4-carbonyl)phenylboronic acid

4-(thiomorpholine-4-carbonyl)phenylboronic acid

CAS: 850568-28-4

Formula: C11H14BNO3S

SMILES: OB(O)C1=CC=C(C=C1)C(=O)N1CCSCC1

IUPAC: [4-(thiomorpholine-4-carbonyl)phenyl]boronic acid

InChI: InChI=1S/C11H14BNO3S/c14-11(13-5-7-17-8-6-13)9-1-3-10(4-2-9)12(15)16/h1-4,15-16H,5-8H2

Composition: C (52.62%), H (5.62%), B (4.30%), N (5.58%), O (19.11%), S (12.77%)

Molar Mass: 251.11

Atom Count: 31

Heavy Atom Count: 17

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 251.078744
Formal Charge 0
FSP3 0.36
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 3
Hydrogen Bond Donor Count 2
InChIKey YMJVTCLBGVZIKM-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 64.84
Topological Polar Surface Area 60.77
Polarizability 26.08
Ring Count 2
Rotatable Bond Count 2

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