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Cyclopropyl-2-Thienylmethanone
CAS: 6193-47-1 | C8H8OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6193-47-1
Molecular Formula:
C8H8OS
Molecular Mass:
152.22 g/mol
Names and Synonyms:
Cyclopropyl-2-Thienylmethanone
Methanone, cyclopropyl-2-thienyl-
Ketone, cyclopropyl 2-thienyl
Cyclopropyl-2-thienylmethanone
2-Thienyl cyclopropyl ketone
Cyclopropyl 2-thienyl ketone
NSC 70849
2-(Cyclopropylcarbonyl)thiophene
Identifiers:
SMILES:
O=C(c1cccs1)C1CC1
InChI:
InChI=1S/C8H8OS/c9-8(6-3-4-6)7-2-1-5-10-7/h1-2,5-6H,3-4H2
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 | 152.22 g/mol | CAS Common Chemistry |
| 152.21799999999996 g/mol | RDKit | |
| 152.029585876 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1SC=CC1)C2CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8OS/c9-8(6-3-4-6)7-2-1-5-10-7/h1-2,5-6H,3-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PJDFNFSTSCAKPC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Cyclopropyl-2-thienylmethanone | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.3407999999999998 | RDKit |
| Molar Refractivity | 41.373500000000014 | RDKit |
