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Molecule
2-[(Phenylmethyl)Thio]Acetic Acid
CAS: 103-46-8 · C9H10O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 103-46-8
- Molecular Formula
- C9H10O2S
- Molecular Mass
- 182.24 g/mol
Identifiers
CAS Registry Number
103-46-8
SMILES
O=C(O)CSCc1ccccc1
InChI Key
AWLVTQRRKPBQEQ-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O2S/c10-9(11)7-12-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)
Names and Synonyms
- 2-[(Phenylmethyl)Thio]Acetic Acid Synonym
- Acetic acid, 2-[(phenylmethyl)thio]- Synonym
- Acetic acid, (benzylthio)- Synonym
- Acetic acid, [(phenylmethyl)thio]- Synonym
- 2-[(Phenylmethyl)thio]acetic acid Synonym
- S-Benzylthioglycolic acid Synonym
- Carboxymethyl benzyl sulfide Synonym
- (Benzylthio)acetic acid Synonym
- S-Benzylmercaptoacetic acid Synonym
- NSC 26553 Synonym
- 2-(Benzylthio)acetic acid Synonym
- 2-(Benzylsulfanyl)acetic acid Synonym
- 2-Benzylsulfanylacetic acid 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 | |
| 182.237 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)CSCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O2S/c10-9(11)7-12-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=AWLVTQRRKPBQEQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 61 °C | CAS Common Chemistry |
| Name | 2-[(Phenylmethyl)thio]acetic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.0044 | RDKit |
| 2.16 | chempirical lib | |
| Molar Refractivity | 50.239800000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 182.04015056 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 = 182.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10O2S.
