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Molecule
Dihydro-2-Methyl-3(2H)-Thiophenone
CAS: 13679-85-1 · C5H8OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13679-85-1
- Molecular Formula
- C5H8OS
- Molecular Mass
- 116.19 g/mol
Identifiers
CAS Registry Number
13679-85-1
SMILES
CC1SCCC1=O
InChI Key
YMZZPMVKABUEBL-UHFFFAOYSA-N
InChI
InChI=1S/C5H8OS/c1-4-5(6)2-3-7-4/h4H,2-3H2,1H3
Names and Synonyms
- Dihydro-2-Methyl-3(2H)-Thiophenone Common Name
- 3(2H)-Thiophenone, dihydro-2-methyl- Synonym
- Dihydro-2-methyl-3(2H)-thiophenone Synonym
- 2-Methyltetrahydrothiophen-3-one Synonym
- 2-Methyl-3-oxotetrahydrothiophene Synonym
- 2-Methylthiophan-3-one Synonym
- Dihydro-2-methyl-3-thiophenone Synonym
- 2-Methyl-4,5-dihydro-3(2H)-thiophenone Synonym
- 2-Methylthiolan-3-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 116.19 g/mol | CAS Common Chemistry |
| 116.18499999999999 g/mol | RDKit | |
| 116.185 g/mol | RDKit | |
| 116.178 g/mol | chempirical lib | |
| Canonical SMILES | O=C1CCSC1C | CAS Common Chemistry |
| InChI | InChI=1S/C5H8OS/c1-4-5(6)2-3-7-4/h4H,2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YMZZPMVKABUEBL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Dihydro-2-methyl-3(2H)-thiophenone | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.0809 | RDKit |
| Molar Refractivity | 31.54399999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 116.029585876 g/mol | RDKit |
| Boiling Point | 82 °C @ 28 Torr | CAS Common Chemistry |
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 = 116.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H8OS.
