Home Carboxys 4-cyanothiane-4-carboxylic acid

4-cyanothiane-4-carboxylic acid

CAS No.:
1262410-89-8
Catalog Number:
AG01AH83
Molecular Formula:
C7H9NO2S
Molecular Weight:
171.2169
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Product Description
Catalog Number:
AG01AH83
Chemical Name:
4-cyanothiane-4-carboxylic acid
CAS Number:
1262410-89-8
Molecular Formula:
C7H9NO2S
Molecular Weight:
171.2169
MDL Number:
MFCD18374668
IUPAC Name:
4-cyanothiane-4-carboxylic acid
InChI:
InChI=1S/C7H9NO2S/c8-5-7(6(9)10)1-3-11-4-2-7/h1-4H2,(H,9,10)
InChI Key:
ZOMSHEQZYDAITR-UHFFFAOYSA-N
SMILES:
N#CC1(CCSCC1)C(=O)O
Properties
Complexity:
212  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
171.035g/mol
Formal Charge:
0
Heavy Atom Count:
11  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
171.214g/mol
Monoisotopic Mass:
171.035g/mol
Rotatable Bond Count:
1  
Topological Polar Surface Area:
86.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.7  
Properties