Home Other Building Blocks 2-[4-(1,3-dithian-2-yl)phenoxy]acetic acid

2-[4-(1,3-dithian-2-yl)phenoxy]acetic acid

CAS No.:
851116-02-4
Catalog Number:
AG019O9X
Molecular Formula:
C12H14O3S2
Molecular Weight:
270.3678
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Product Description
Catalog Number:
AG019O9X
Chemical Name:
2-[4-(1,3-dithian-2-yl)phenoxy]acetic acid
CAS Number:
851116-02-4
Molecular Formula:
C12H14O3S2
Molecular Weight:
270.3678
MDL Number:
MFCD06655750
IUPAC Name:
2-[4-(1,3-dithian-2-yl)phenoxy]acetic acid
InChI:
InChI=1S/C12H14O3S2/c13-11(14)8-15-10-4-2-9(3-5-10)12-16-6-1-7-17-12/h2-5,12H,1,6-8H2,(H,13,14)
InChI Key:
PSGAXIUHFGMUEJ-UHFFFAOYSA-N
SMILES:
OC(=O)COc1ccc(cc1)C1SCCCS1
Properties
Complexity:
246  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
270.038g/mol
Formal Charge:
0
Heavy Atom Count:
17  
Hydrogen Bond Acceptor Count:
5  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
270.361g/mol
Monoisotopic Mass:
270.038g/mol
Rotatable Bond Count:
4  
Topological Polar Surface Area:
97.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9  
Literature
Title Journal
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. Bioorganic & medicinal chemistry letters 20101101
Properties