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Home > Boronic Acids > 850568-10-4
850568-10-4 | 3-Boronobenzothioamide
CAS No: 850568-10-4 Catalog No: AG004Z7T MDL No:MFCD06659873
Product Description
Catalog Number:
AG004Z7T
Chemical Name:
3-Boronobenzothioamide
CAS Number:
850568-10-4
Molecular Formula:
C7H8BNO2S
Molecular Weight:
181.0199
MDL Number:
MFCD06659873
IUPAC Name:
(3-carbamothioylphenyl)boronic acid
InChI:
InChI=1S/C7H8BNO2S/c9-7(12)5-2-1-3-6(4-5)8(10)11/h1-4,10-11H,(H2,9,12)
InChI Key:
ZPKLUYJBCAHWIW-UHFFFAOYSA-N
SMILES:
OB(c1cccc(c1)C(=S)N)O
Properties
Complexity:
177
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
181.037g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
181.016g/mol
Monoisotopic Mass:
181.037g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
98.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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