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Molecule
1-(Mercaptomethyl)Cyclopropaneacetic Acid
CAS: 162515-68-6 · C6H10O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 162515-68-6
- Molecular Formula
- C6H10O2S
- Molecular Mass
- 146.21 g/mol
Identifiers
CAS Registry Number
162515-68-6
SMILES
O=C(O)CC1(CS)CC1
InChI Key
VFAXPOVKNPTBTM-UHFFFAOYSA-N
InChI
InChI=1S/C6H10O2S/c7-5(8)3-6(4-9)1-2-6/h9H,1-4H2,(H,7,8)
Names and Synonyms
- 1-(Mercaptomethyl)Cyclopropaneacetic Acid Synonym
- Cyclopropaneacetic acid, 1-(mercaptomethyl)- Synonym
- 1-(Mercaptomethyl)cyclopropaneacetic acid Synonym
- [1-(Mercaptomethyl)cyclopropyl]acetic acid Synonym
- 1-(Sulfanylmethyl)cyclopropaneacetic acid Synonym
- 2-[1-(Sulfanylmethyl)cyclopropyl]acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 146.21 g/mol | CAS Common Chemistry |
| 146.21099999999998 g/mol | RDKit | |
| 146.211 g/mol | RDKit | |
| 146.204 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)CC1(CS)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O2S/c7-5(8)3-6(4-9)1-2-6/h9H,1-4H2,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=VFAXPOVKNPTBTM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(Mercaptomethyl)cyclopropaneacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.1711 | RDKit |
| Molar Refractivity | 37.77280000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 146.04015056 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 = 146.21 g/mol. Edit any field — others recompute live.
