Back to Search
Dihydro-2-Methyl-3(2H)-Thiophenone
CAS: 13679-85-1 | C5H8OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13679-85-1
Molecular Formula:
C5H8OS
Molecular Mass:
116.19 g/mol
Names and Synonyms:
Dihydro-2-Methyl-3(2H)-Thiophenone
3(2H)-Thiophenone, dihydro-2-methyl-
Dihydro-2-methyl-3(2H)-thiophenone
2-Methyltetrahydrothiophen-3-one
2-Methyl-3-oxotetrahydrothiophene
2-Methylthiophan-3-one
Dihydro-2-methyl-3-thiophenone
2-Methyl-4,5-dihydro-3(2H)-thiophenone
2-Methylthiolan-3-one
Identifiers:
SMILES:
CC1SCCC1=O
InChI:
InChI=1S/C5H8OS/c1-4-5(6)2-3-7-4/h4H,2-3H2,1H3
Key Properties
Boiling Point
82 °C @ Press: 28 Torr
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 | 116.19 g/mol | CAS Common Chemistry |
| 116.18499999999999 g/mol | RDKit | |
| 116.029585876 g/mol | RDKit | |
| Boiling Point | 82 °C @ Press: 28 Torr | CAS Common Chemistry |
| 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 | RDKit |
