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78981-22-3 | 3-(4-METHYL-BENZYLSULFANYL)-PROPIONIC ACID
CAS No: 78981-22-3 Catalog No: AG0054I4 MDL No:MFCD00077142
Product Description
Catalog Number:
AG0054I4
Chemical Name:
3-(4-METHYL-BENZYLSULFANYL)-PROPIONIC ACID
CAS Number:
78981-22-3
Molecular Formula:
C11H14O2S
Molecular Weight:
210.2927
MDL Number:
MFCD00077142
IUPAC Name:
3-[(4-methylphenyl)methylsulfanyl]propanoic acid
InChI:
InChI=1S/C11H14O2S/c1-9-2-4-10(5-3-9)8-14-7-6-11(12)13/h2-5H,6-8H2,1H3,(H,12,13)
InChI Key:
IUGBHTAZBLVTJT-UHFFFAOYSA-N
SMILES:
OC(=O)CCSCc1ccc(cc1)C
Properties
Complexity:
174
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
210.071g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
210.291g/mol
Monoisotopic Mass:
210.071g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
62.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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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