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Molecule
Cyclopropyl-2-Thienylmethanone
CAS: 6193-47-1 · C8H8OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6193-47-1
- Molecular Formula
- C8H8OS
- Molecular Mass
- 152.22 g/mol
Identifiers
CAS Registry Number
6193-47-1
SMILES
O=C(c1cccs1)C1CC1
InChI Key
PJDFNFSTSCAKPC-UHFFFAOYSA-N
InChI
InChI=1S/C8H8OS/c9-8(6-3-4-6)7-2-1-5-10-7/h1-2,5-6H,3-4H2
Names and Synonyms
- Cyclopropyl-2-Thienylmethanone Synonym
- Methanone, cyclopropyl-2-thienyl- Synonym
- Ketone, cyclopropyl 2-thienyl Synonym
- Cyclopropyl-2-thienylmethanone Synonym
- 2-Thienyl cyclopropyl ketone Synonym
- Cyclopropyl 2-thienyl ketone Synonym
- NSC 70849 Synonym
- 2-(Cyclopropylcarbonyl)thiophene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.22 g/mol | CAS Common Chemistry |
| 152.21799999999996 g/mol | RDKit | |
| 152.218 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 |
| 2.3408 | RDKit | |
| Molar Refractivity | 41.373500000000014 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| Exact Mass | 152.029585876 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 152.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8OS.
