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Cyclopropaneacetic Acid, 1-(Mercaptomethyl)-, Methyl Ester
CAS: 152922-73-1 | C7H12O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
152922-73-1
Molecular Formula:
C7H12O2S
Molecular Mass:
160.24 g/mol
Names and Synonyms:
Cyclopropaneacetic Acid, 1-(Mercaptomethyl)-, Methyl Ester
Cyclopropaneacetic acid, 1-(mercaptomethyl)-, methyl ester
Methyl 1-(mercaptomethyl)cyclopropaneacetate
Methyl 2-[1-(mercaptomethyl)cyclopropyl]acetate
Methyl [1-(Mercaptomethyl)cyclopropyl]acetate
1-(Mercaptomethyl)cyclopropaneacetic acid methyl ester
Identifiers:
SMILES:
COC(=O)CC1(CS)CC1
InChI:
InChI=1S/C7H12O2S/c1-9-6(8)4-7(5-10)2-3-7/h10H,2-5H2,1H3
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 160.24 g/mol | CAS Common Chemistry |
| 160.238 g/mol | RDKit | |
| 160.055800624 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)CC1(CS)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H12O2S/c1-9-6(8)4-7(5-10)2-3-7/h10H,2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JRHLVNAWLWIHDN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Cyclopropaneacetic acid, 1-(mercaptomethyl)-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.2594999999999998 | RDKit |
| Molar Refractivity | 42.15300000000002 | RDKit |
