2-(butylsulfanyl)-5-(trifluoromethyl)pyridin-3-ylboronic acid

2-(butylsulfanyl)-5-(trifluoromethyl)pyridin-3-ylboronic acid

CAS: 1256345-53-5

Formula: C10H13BF3NO2S

SMILES: CCCCSC1=NC=C(C=C1B(O)O)C(F)(F)F

IUPAC: [2-(butylsulfanyl)-5-(trifluoromethyl)pyridin-3-yl]boronic acid

InChI: InChI=1S/C10H13BF3NO2S/c1-2-3-4-18-9-8(11(16)17)5-7(6-15-9)10(12,13)14/h5-6,16-17H,2-4H2,1H3

Composition: C (43.04%), H (4.70%), B (3.87%), F (20.42%), N (5.02%), O (11.47%), S (11.49%)

Molar Mass: 279.08

Atom Count: 31

Heavy Atom Count: 18

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	279.071214
Formal Charge	0
FSP3	0.5
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	2
InChIKey	ROCAGVUKVGNBMZ-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	61.42
Topological Polar Surface Area	53.35
Polarizability	24.23
Ring Count	1
Rotatable Bond Count	6

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