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Molecule
(Phenylthio)Acetic Acid
CAS: 103-04-8 · C8H8O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 103-04-8
- Molecular Formula
- C8H8O2S
- Molecular Mass
- 168.22 g/mol
Identifiers
CAS Registry Number
103-04-8
SMILES
O=C(O)CSc1ccccc1
InChI Key
MOTOSAGBNXXRRE-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O2S/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)
Names and Synonyms
- (Phenylthio)Acetic Acid Synonym
- Acetic acid, 2-(phenylthio)- Synonym
- Acetic acid, (phenylthio)- Synonym
- 2-(Phenylthio)acetic acid Synonym
- α-Carboxythioanisole Synonym
- (Phenylthio)acetic acid Synonym
- Phenylmercaptoacetic acid Synonym
- Carboxymethyl phenyl sulfide Synonym
- Phenylthioglycolic acid Synonym
- (S-Phenylmercapto)acetic acid Synonym
- Thiophenoxyacetic acid Synonym
- 2-(Phenylsulfanyl)acetic acid Synonym
- NSC 9582 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.22 g/mol | CAS Common Chemistry |
| 168.217 g/mol | RDKit | |
| 170.103 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)CSC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O2S/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=MOTOSAGBNXXRRE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 65 °C | CAS Common Chemistry |
| Name | (Phenylthio)acetic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.8633 | RDKit |
| Molar Refractivity | 44.80180000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| Exact Mass | 168.024500496 g/mol | RDKit |
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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MW = 168.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8O2S.
