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Molecule
Cyclopropaneacetic Acid, 1-(Mercaptomethyl)-, Methyl Ester
CAS: 152922-73-1 · C7H12O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 152922-73-1
- Molecular Formula
- C7H12O2S
- Molecular Mass
- 160.24 g/mol
Identifiers
CAS Registry Number
152922-73-1
SMILES
COC(=O)CC1(CS)CC1
InChI Key
JRHLVNAWLWIHDN-UHFFFAOYSA-N
InChI
InChI=1S/C7H12O2S/c1-9-6(8)4-7(5-10)2-3-7/h10H,2-5H2,1H3
Names and Synonyms
- Cyclopropaneacetic Acid, 1-(Mercaptomethyl)-, Methyl Ester Synonym
- Cyclopropaneacetic acid, 1-(mercaptomethyl)-, methyl ester Synonym
- Methyl 1-(mercaptomethyl)cyclopropaneacetate Synonym
- Methyl 2-[1-(mercaptomethyl)cyclopropyl]acetate Synonym
- Methyl [1-(Mercaptomethyl)cyclopropyl]acetate Synonym
- 1-(Mercaptomethyl)cyclopropaneacetic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 160.24 g/mol | CAS Common Chemistry |
| 160.238 g/mol | RDKit | |
| 160.231 g/mol | chempirical lib | |
| 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 |
| 1.2595 | RDKit | |
| Molar Refractivity | 42.15300000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 160.055800624 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 = 160.24 g/mol. Edit any field — others recompute live.
