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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
Names and Synonyms:
2-Thiophenemethanethiol
2-Thiophenemethanethiol
Thenyl mercaptan
2-Thienylmethanethiol
2-(Mercaptomethyl)thiophene
2-Thienylmethyl mercaptan
(Thiophen-2-yl)methanethiol
Identifiers:
SMILES:
SCc1cccs1
InChI:
InChI=1S/C5H6S2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2
Key Properties
Boiling Point
181.5-183.5 °C
CAS Common Chemistry
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 | 130.24 g/mol | CAS Common Chemistry |
| 130.23699999999997 g/mol | RDKit | |
| 129.991092192 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 | RDKit |
