이름: 3-(4-bromophenacyl)-2,3,5,6-tetrahydrothiopyran-4-one
SMILES:
O=C(CC1CSCCC1=O)c1ccc(Br)cc1Molecular Processing
Molecular formula
C13H13BrO2S
Molecular weight
313.22
Exact mass
311.982
XLogP
3.34
TPSA
34.14
H-bond donors
0
H-bond acceptors
3
Rotatable bonds
3
Heavy atoms
17
Rings
2
Aromatic rings
1
Saturated rings
1
Aliphatic rings
1
Stereo centers
1
Undefined stereo
1
Formal charge
0
Heteroatoms
4
Covalent units
1
Fraction Csp3
0.385
Molar refractivity
73.53
Supplementary Information
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