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Home Other Building Blocks 2-{[(dimethyl-1,2-oxazol-4-yl)methyl]sulfanyl}benzoic acid

2-{[(dimethyl-1,2-oxazol-4-yl)methyl]sulfanyl}benzoic acid

CAS No.:
793715-99-8
Catalog Number:
AG019P2A
Molecular Formula:
C13H13NO3S
Molecular Weight:
263.3122
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Product Description
Catalog Number:
AG019P2A
Chemical Name:
2-{[(dimethyl-1,2-oxazol-4-yl)methyl]sulfanyl}benzoic acid
CAS Number:
793715-99-8
Molecular Formula:
C13H13NO3S
Molecular Weight:
263.3122
MDL Number:
MFCD06364462
IUPAC Name:
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoic acid
InChI:
InChI=1S/C13H13NO3S/c1-8-11(9(2)17-14-8)7-18-12-6-4-3-5-10(12)13(15)16/h3-6H,7H2,1-2H3,(H,15,16)
InChI Key:
PLYHNZIMUXNUOZ-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccccc1SCc1c(C)noc1C
Properties
Complexity:
300  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
263.062g/mol
Formal Charge:
0
Heavy Atom Count:
18  
Hydrogen Bond Acceptor Count:
5  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
263.311g/mol
Monoisotopic Mass:
263.062g/mol
Rotatable Bond Count:
4  
Topological Polar Surface Area:
88.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7  
Literature
Title Journal
Microsphere-based protease assays and screening application for lethal factor and factor Xa. Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501
Properties