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2-Amino-4,5,6,7-Tetrahydrobenzo[B]Thiophene-3-Carbonitrile
CAS: 4651-91-6 | C9H10N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4651-91-6
Molecular Formula:
C9H10N2S
Molecular Mass:
178.26 g/mol
Names and Synonyms:
2-Amino-4,5,6,7-Tetrahydrobenzo[B]Thiophene-3-Carbonitrile
Benzo[b]thiophene-3-carbonitrile, 2-amino-4,5,6,7-tetrahydro-
2-Amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonitrile
2-Amino-3-cyano-4,5,6,7-tetrahydrobenzo[b]thiophene
2-Amino-3-cyano-4,5-tetramethylenethiophene
NSC 86907
2-Amino-4,5,6,7-tetrahydro-4H-benzo[b]thiophene-3-carbonitrile
2-Amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
Identifiers:
SMILES:
N#Cc1c(N)sc2c1CCCC2
InChI:
InChI=1S/C9H10N2S/c10-5-7-6-3-1-2-4-8(6)12-9(7)11/h1-4,11H2
Key Properties
Melting Point
147-148 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.26 g/mol | CAS Common Chemistry |
| 178.25999999999993 g/mol | RDKit | |
| 178.05646932 g/mol | RDKit | |
| Canonical SMILES | N#CC1=C(SC2=C1CCCC2)N | CAS Common Chemistry |
| InChI | InChI=1S/C9H10N2S/c10-5-7-6-3-1-2-4-8(6)12-9(7)11/h1-4,11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ADHVMGAFAKSNOM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 147-148 °C | CAS Common Chemistry |
| Name | 2-Amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.81 Ų | RDKit |
| LogP | 2.08078 | RDKit |
| Molar Refractivity | 50.088400000000014 | RDKit |
