Home Other Building Blocks 2-[(oxolan-2-ylmethyl)sulfanyl]benzoic acid

2-[(oxolan-2-ylmethyl)sulfanyl]benzoic acid

CAS No.:
848369-75-5
Catalog Number:
AG019OH5
Molecular Formula:
C12H14O3S
Molecular Weight:
238.3028
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Product Description
Catalog Number:
AG019OH5
Chemical Name:
2-[(oxolan-2-ylmethyl)sulfanyl]benzoic acid
CAS Number:
848369-75-5
Molecular Formula:
C12H14O3S
Molecular Weight:
238.3028
MDL Number:
MFCD07325396
IUPAC Name:
2-(oxolan-2-ylmethylsulfanyl)benzoic acid
InChI:
InChI=1S/C12H14O3S/c13-12(14)10-5-1-2-6-11(10)16-8-9-4-3-7-15-9/h1-2,5-6,9H,3-4,7-8H2,(H,13,14)
InChI Key:
JSIXPZCPPOPSCY-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccccc1SCC1CCCO1
Properties
Complexity:
244  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
238.066g/mol
Formal Charge:
0
Heavy Atom Count:
16  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
238.301g/mol
Monoisotopic Mass:
238.066g/mol
Rotatable Bond Count:
4  
Topological Polar Surface Area:
71.8A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4  
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