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Molecule
Methyl 2-(Phenylthio)Acetate
CAS: 17277-58-6 · C9H10O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17277-58-6
- Molecular Formula
- C9H10O2S
- Molecular Mass
- 182.24 g/mol
Identifiers
CAS Registry Number
17277-58-6
SMILES
COC(=O)CSc1ccccc1
InChI Key
MUNSXQQODXYRKI-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O2S/c1-11-9(10)7-12-8-5-3-2-4-6-8/h2-6H,7H2,1H3
Names and Synonyms
- Methyl 2-(Phenylthio)Acetate Synonym
- Acetic acid, 2-(phenylthio)-, methyl ester Synonym
- Acetic acid, (phenylthio)-, methyl ester Synonym
- Methyl 2-(phenylthio)acetate Synonym
- Methyl (phenylthio)acetate Synonym
- Methyl α-(phenylthio)acetate Synonym
- Methyl thiophenoxyacetate Synonym
- Methyl phenylsulfenylacetate Synonym
- NSC 620044 Synonym
- (Phenylthio)acetic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.24 g/mol | CAS Common Chemistry |
| 182.24400000000003 g/mol | RDKit | |
| 182.244 g/mol | RDKit | |
| 184.13 g/mol | chempirical lib | |
| Density | 1.17 g/cm³ | CAS Common Chemistry |
| 1.1728 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Name | Methyl 2-(phenylthio)acetate | 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 |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.9517 | RDKit |
| Molar Refractivity | 49.18200000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| Exact Mass | 182.04015056 g/mol | RDKit |
| Boiling Point | 262-263 °C @ 759.4 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 182.24 g/mol; density = 1.170 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10O2S.
