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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 Weight:
116.18499999999999 g/mol
Names and Synonyms:
Dihydro-2-Methyl-3(2H)-Thiophenone
2-Methylthiolan-3-one
2-Methyl-4,5-dihydro-3(2H)-thiophenone
Dihydro-2-methyl-3-thiophenone
2-Methylthiophan-3-one
2-Methyl-3-oxotetrahydrothiophene
2-Methyltetrahydrothiophen-3-one
Dihydro-2-methyl-3(2H)-thiophenone
3(2H)-Thiophenone, dihydro-2-methyl-
Identifiers:
SMILES:
CC1SCCC1=O
InChI:
InChI=1S/C5H8OS/c1-4-5(6)2-3-7-4/h4H,2-3H2,1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 116.19 g/mol | Legacy Database |
| cas-boiling-point | 82 °C @ Press: 28 Torr None | Legacy Database |
| cas-canonical-smile | O=C1CCSC1C None | Legacy Database |
| cas-inchi | InChI=1S/C5H8OS/c1-4-5(6)2-3-7-4/h4H,2-3H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=YMZZPMVKABUEBL-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Dihydro-2-methyl-3(2H)-thiophenone None | Legacy Database |
| LogP | 1.0809 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 116.18499999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 116.029585876 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.54399999999999 | RDKit |
