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Ethanethioic Acid, S-Phenyl Ester
CAS: 934-87-2 | C8H8OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
934-87-2
Molecular Formula:
C8H8OS
Molecular Mass:
152.22 g/mol
Names and Synonyms:
Ethanethioic Acid, S-Phenyl Ester
Ethanethioic acid, S-phenyl ester
Acetic acid, thio-, S-phenyl ester
Benzenethiol, acetate
Phenyl thioacetate
Phenyl thiolacetate
Thiophenyl acetate
S-Phenyl thioacetate
S-Phenyl ethanethioate
1-(Phenylsulfanyl)ethan-1-one
Identifiers:
SMILES:
CC(=O)Sc1ccccc1
InChI:
InChI=1S/C8H8OS/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3
Key Properties
Boiling Point
99-100 °C
CAS Common Chemistry
Melting Point
18-19 °C
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 | 152.22 g/mol | CAS Common Chemistry |
| 152.218 g/mol | RDKit | |
| 152.029585876 g/mol | RDKit | |
| Boiling Point | 99-100 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(SC=1C=CC=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H8OS/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WBISVCLTLBMTDS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 18-19 °C | CAS Common Chemistry |
| Name | Ethanethioic acid, S-phenyl ester | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.3251999999999997 | RDKit |
| Molar Refractivity | 42.980000000000025 | RDKit |
