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17665-58-6 | Acetonitrile, 2-(phenylsulfinyl)-
CAS No: 17665-58-6 Catalog No: AG0024T9 MDL No:
Product Description
Catalog Number:
AG0024T9
Chemical Name:
Acetonitrile, 2-(phenylsulfinyl)-
CAS Number:
17665-58-6
Molecular Formula:
C8H7NOS
Molecular Weight:
165.2123
IUPAC Name:
2-(benzenesulfinyl)acetonitrile
InChI:
InChI=1S/C8H7NOS/c9-6-7-11(10)8-4-2-1-3-5-8/h1-5H,7H2
InChI Key:
CLVGMMLZSNSJCO-UHFFFAOYSA-N
SMILES:
N#CCS(=O)c1ccccc1
Properties
Complexity:
188
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
165.025g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
165.21g/mol
Monoisotopic Mass:
165.025g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
60.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
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