SMILES:
CC(=O)C1=C(O)CC(C2CCCSC2)CC1=OMolecular Processing
Molecular formula
C13H18O3S
Molecular weight
254.35
Exact mass
254.0977
XLogP
2.51
TPSA
54.37
H-bond donors
1
H-bond acceptors
4
Rotatable bonds
2
Heavy atoms
17
Rings
2
Aromatic rings
0
Saturated rings
1
Aliphatic rings
2
Stereo centers
2
Undefined stereo
2
Formal charge
0
Heteroatoms
4
Covalent units
1
Fraction Csp3
0.692
Molar refractivity
68.12
Supplementary Information
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