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Home Other Building Blocks 2-{[(dimethylcarbamoyl)methyl]sulfanyl}benzoic acid

2-{[(dimethylcarbamoyl)methyl]sulfanyl}benzoic acid

CAS No.:
852956-38-8
Catalog Number:
AG019O9T
Molecular Formula:
C11H13NO3S
Molecular Weight:
239.2908
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Product Description
Catalog Number:
AG019O9T
Chemical Name:
2-{[(dimethylcarbamoyl)methyl]sulfanyl}benzoic acid
CAS Number:
852956-38-8
Molecular Formula:
C11H13NO3S
Molecular Weight:
239.2908
MDL Number:
MFCD06655739
IUPAC Name:
2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoic acid
InChI:
InChI=1S/C11H13NO3S/c1-12(2)10(13)7-16-9-6-4-3-5-8(9)11(14)15/h3-6H,7H2,1-2H3,(H,14,15)
InChI Key:
WPIPCKHWNNIFGO-UHFFFAOYSA-N
SMILES:
O=C(N(C)C)CSc1ccccc1C(=O)O
Properties
Complexity:
268  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
239.062g/mol
Formal Charge:
0
Heavy Atom Count:
16  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
239.289g/mol
Monoisotopic Mass:
239.062g/mol
Rotatable Bond Count:
4  
Topological Polar Surface Area:
82.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5  
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