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Molecule
2-Thiophenemethanethiol
CAS: 6258-63-5 · C5H6S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6258-63-5
- Molecular Formula
- C5H6S2
- Molecular Mass
- 130.24 g/mol
Identifiers
CAS Registry Number
6258-63-5
SMILES
SCc1cccs1
InChI Key
GCZQHDFWKVMZOE-UHFFFAOYSA-N
InChI
InChI=1S/C5H6S2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2
Names and Synonyms
- 2-Thiophenemethanethiol Synonym
- 2-Thiophenemethanethiol Synonym
- Thenyl mercaptan Synonym
- 2-Thienylmethanethiol Synonym
- 2-(Mercaptomethyl)thiophene Synonym
- 2-Thienylmethyl mercaptan Synonym
- (Thiophen-2-yl)methanethiol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 130.24 g/mol | CAS Common Chemistry |
| 130.23699999999997 g/mol | RDKit | |
| 130.237 g/mol | RDKit | |
| Boiling Point | 181.5-183.5 °C | CAS Common Chemistry |
| Canonical SMILES | SCC=1SC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H6S2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GCZQHDFWKVMZOE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Thiophenemethanethiol | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.1779 | RDKit |
| Molar Refractivity | 37.009000000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 129.991092192 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 130.24 g/mol. Edit any field — others recompute live.
