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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 Weight:
152.218 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
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 152.218 g/mol | RDKit |
| Exact | Exact Molecular Weight | 152.029585876 g/mol | RDKit |
| Heavy | Heavy Atom Count | 10 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 17.07 Ų | RDKit |
| Physical Properties | LogP | 2.3251999999999997 | RDKit |
| molecular_mass | 152.22 g/mol | Legacy Database | |
| cas-boiling-point | 99-100 °C | Legacy Database | |
| cas-canonical-smile | O=C(SC=1C=CC=CC1)C | Legacy Database | |
| cas-inchi | InChI=1S/C8H8OS/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3 | Legacy Database | |
| cas-inchi-key | InChIKey=WBISVCLTLBMTDS-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 18-19 °C | Legacy Database | |
| cas-name | Ethanethioic acid, S-phenyl ester | Legacy Database | |
| Molar | Molar Refractivity | 42.980000000000025 | RDKit |
