Home Carboxys 9-oxo-3-thiabicyclo[3.3.1]nonane-7-carboxylic acid

9-oxo-3-thiabicyclo[3.3.1]nonane-7-carboxylic acid

CAS No.:
1202072-44-3
Catalog Number:
AG01B466
Molecular Formula:
C9H12O3S
Molecular Weight:
200.2548
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Product Description
Catalog Number:
AG01B466
Chemical Name:
9-oxo-3-thiabicyclo[3.3.1]nonane-7-carboxylic acid
CAS Number:
1202072-44-3
Molecular Formula:
C9H12O3S
Molecular Weight:
200.2548
MDL Number:
MFCD20232772
IUPAC Name:
9-oxo-3-thiabicyclo[3.3.1]nonane-7-carboxylic acid
InChI:
InChI=1S/C9H12O3S/c10-8-6-1-5(9(11)12)2-7(8)4-13-3-6/h5-7H,1-4H2,(H,11,12)
InChI Key:
BIABQGBXOGNDRV-UHFFFAOYSA-N
SMILES:
OC(=O)C1CC2CSCC(C1)C2=O
Properties
Complexity:
235  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
200.051g/mol
Formal Charge:
0
Heavy Atom Count:
13  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
200.252g/mol
Monoisotopic Mass:
200.051g/mol
Rotatable Bond Count:
1  
Topological Polar Surface Area:
79.7A^2
Undefined Atom Stereocenter Count:
2  
Undefined Bond Stereocenter Count:
0
XLogP3:
0.4  
Properties