C1CC(=O)C2=C(C=C(C=C2)Br)SC1
이름: 8-bromo-3,4-dihydro-2H-1-benzothiepin-5-one
SMILES: C1CC(=O)C2=C(C=C(C=C2)Br)SC1

Molecular Processing

Molecular formula
C10H9BrOS
Molecular weight
257.15
Exact mass
255.9557
XLogP
3.52
TPSA
17.07
H-bond donors
0
H-bond acceptors
2
Rotatable bonds
0
Heavy atoms
13
Rings
2
Aromatic rings
1
Saturated rings
0
Aliphatic rings
1
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
3
Covalent units
1
Fraction Csp3
0.3
Molar refractivity
58.43

Supplementary Information

InChIKey: QNLKNFSEQSCQRR-UHFFFAOYSA-N
동의어
SCHEMBL5956746QNLKNFSEQSCQRR-UHFFFAOYSA-N8-bromo3,4-dihydro-1-benzothiepin-5(2H)-one8-bromo-3,4-dihydro-1-benzothiepin-5(2H)-one8-bromo-3,4-dihydro-2H-benzo[b]thiepin-5-one8-bromo-5-oxo-2,3,4,5-tetrahydro-1-benzothiepine
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