C1COC2=C(C=CC(=C2)C#N)C3=C1C=CS3
Name: 4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carbonitrile
SMILES: C1COC2=C(C=CC(=C2)C#N)C3=C1C=CS3

Molecular Processing

Molecular formula
C13H9NOS
Molecular weight
227.29
Exact mass
227.0405
XLogP
3.22
TPSA
33.02
H-bond donors
0
H-bond acceptors
3
Rotatable bonds
0
Heavy atoms
16
Rings
3
Aromatic rings
2
Saturated rings
0
Aliphatic rings
1
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
3
Covalent units
1
Fraction Csp3
0.154
Molar refractivity
63.67

Supplementary Information

InChIKey: MEASJILRJQPWRN-UHFFFAOYSA-N
Synonyme
SCHEMBL1484823MEASJILRJQPWRN-UHFFFAOYSA-N4,5-dihydrobenzo[b]thieno[2,3-d]oxepine-8-carbonitrile
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