CAS
947586-41-6 Purity
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947586-41-6 Purity
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![4-Chloro-[[2-[[[(1,1-dimethylethoxy)carbonyl]amino]iminomethyl]benzo[b]thien-6-yl]oxy]-benzeneacetic acid methyl ester](https://resource.alfa-chemistry.com/structure/947590-61-6.gif)
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6-(Allyloxy)benzo[b]thiophene-2-carbonitrile
CAS
947590-62-7
Catalog Number
ACM947590627
Category
Other Products
Molecular Weight
215.270960 [g/mol]
Molecular Formula
C12H9NOS
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Specification
Synonyms
SureCN4514333, KB-73729, 6-(allyloxy)benzo[b]thiophene-2-carbonitrile, 947590-62-7
IUPAC Name
6-prop-2-enoxy-1-benzothiophene-2-carbonitrile
InChI Key
GLEBTYYMGQNLLB-UHFFFAOYSA-N
Boiling Point
383.4ºC at 760 mmHg
Flash Point
185.7ºC
Density
1.23g/cm³
Exact Mass
215.04000
H-Bond Acceptor
3
H-Bond Donor
0
What is the molecular formula of the compound?
The molecular formula is C12H9NOS.
What is the molecular weight of the compound?
The molecular weight is 215.27 g/mol.
What is the IUPAC name of the compound?
The IUPAC name is 6-prop-2-enoxy-1-benzothiophene-2-carbonitrile.
What is the InChI of the compound?
The InChI is InChI=1S/C12H9NOS/c1-2-5-14-10-4-3-9-6-11(8-13)15-12(9)7-10/h2-4,6-7H,1,5H2.
What is the InChIKey of the compound?
The InChIKey is GLEBTYYMGQNLLB-UHFFFAOYSA-N.
What is the canonical SMILES of the compound?
The canonical SMILES is C=CCOC1=CC2=C(C=C1)C=C(S2)C#N.
What is the XLogP3-AA value of the compound?
The XLogP3-AA value is 3.6.
How many hydrogen bond donor count does the compound have?
The compound has 0 hydrogen bond donor count.
How many hydrogen bond acceptor count does the compound have?
The compound has 3 hydrogen bond acceptor count.
How many rotatable bond count does the compound have?
The compound has 3 rotatable bond count.
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CAS
947586-93-8 Purity
96%
947586-93-8 Purity
96%
![N-[(6-Hydroxybenzo[b]thien-2-yl)iminomethyl]-carbamic acid 1,1-dimethylethyl ester](https://resource.alfa-chemistry.com/structure/947590-65-0.gif)
CAS
947590-65-0 Purity
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947590-65-0 Purity
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CAS
947598-69-8 Purity
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947598-69-8 Purity
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