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

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

CAS No.:
926258-45-9
Catalog Number:
AG019KL2
Molecular Formula:
C12H13NO3S
Molecular Weight:
251.3015
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Product Description
Catalog Number:
AG019KL2
Chemical Name:
2-{[(cyclopropylcarbamoyl)methyl]sulfanyl}benzoic acid
CAS Number:
926258-45-9
Molecular Formula:
C12H13NO3S
Molecular Weight:
251.3015
MDL Number:
MFCD06660856
IUPAC Name:
2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylbenzoic acid
InChI:
InChI=1S/C12H13NO3S/c14-11(13-8-5-6-8)7-17-10-4-2-1-3-9(10)12(15)16/h1-4,8H,5-7H2,(H,13,14)(H,15,16)
InChI Key:
RLSAQFXXGJFZFB-UHFFFAOYSA-N
SMILES:
O=C(NC1CC1)CSc1ccccc1C(=O)O
Properties
Complexity:
304  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
251.062g/mol
Formal Charge:
0
Heavy Atom Count:
17  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
251.3g/mol
Monoisotopic Mass:
251.062g/mol
Rotatable Bond Count:
5  
Topological Polar Surface Area:
91.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9  
Properties