Back to Search
Methyl 2-(Phenylthio)Acetate
CAS: 17277-58-6 | C9H10O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17277-58-6
Molecular Formula:
C9H10O2S
Molecular Mass:
182.24 g/mol
Names and Synonyms:
Methyl 2-(Phenylthio)Acetate
Acetic acid, 2-(phenylthio)-, methyl ester
Acetic acid, (phenylthio)-, methyl ester
Methyl 2-(phenylthio)acetate
Methyl (phenylthio)acetate
Methyl α-(phenylthio)acetate
Methyl thiophenoxyacetate
Methyl phenylsulfenylacetate
NSC 620044
(Phenylthio)acetic acid methyl ester
Identifiers:
SMILES:
COC(=O)CSc1ccccc1
InChI:
InChI=1S/C9H10O2S/c1-11-9(10)7-12-8-5-3-2-4-6-8/h2-6H,7H2,1H3
Key Properties
Boiling Point
262-263 °C @ Press: 759.4 Torr
CAS Common Chemistry
Density
1.17 g/cm³
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 | 182.24 g/mol | CAS Common Chemistry |
| 182.24400000000003 g/mol | RDKit | |
| 182.04015056 g/mol | RDKit | |
| 182.244 g/mol | RDKit | |
| 184.13 g/mol | chempirical lib | |
| Density | 1.17 g/cm³ | CAS Common Chemistry |
| 1.1728 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Name | Methyl 2-(phenylthio)acetate | CAS Common Chemistry |
| Boiling Point | 262-263 °C @ Press: 759.4 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)CSC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O2S/c1-11-9(10)7-12-8-5-3-2-4-6-8/h2-6H,7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MUNSXQQODXYRKI-UHFFFAOYSA-N | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| 11 | chempirical lib | |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | chempirical lib | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| 0 | chempirical lib | |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.9517 | RDKit |
| 1.65 | chempirical lib | |
| Molar Refractivity | 49.18200000000003 | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.38 | chempirical lib |
Related Molecules
Other compounds with formula C9H10O2S
