2-Amino-6-(1,1-dimethylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile - CAS 329222-98-2
Catalog: |
BB044711 |
Product Name: |
2-Amino-6-(1,1-dimethylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile |
CAS: |
329222-98-2 |
Synonyms: |
2-Amino-6-(tert-pentyl)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonitrile; 2-Amino-6-tert-pentyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile |
IUPAC Name: | 2-amino-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile |
Description: | 2-Amino-6-(1,1-dimethylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CAS# 329222-98-2 ) is a useful research chemical. |
Molecular Weight: | 248.39 |
Molecular Formula: | C14H20N2S |
Canonical SMILES: | CCC(C)(C)C1CCC2=C(C1)SC(=C2C#N)N |
InChI: | InChI=1S/C14H20N2S/c1-4-14(2,3)9-5-6-10-11(8-15)13(16)17-12(10)7-9/h9H,4-7,16H2,1-3H3 |
InChI Key: | KWZDWUOSGNGFOU-UHFFFAOYSA-N |
Boiling Point: | 417.0±45.0 °C (Predicted) |
Purity: | ≥ 95 % by HPLC |
Density: | 1.11±0.1 g/cm3 (Predicted) |
Complexity: | 330 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 248.13471982 |
Formal Charge: | 0 |
Heavy Atom Count: | 17 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 248.13471982 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 78 |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 4.9 |
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