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2-Thiophenethiol
CAS: 7774-74-5 | C4H4S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7774-74-5
Molecular Formula:
C4H4S2
Molecular Mass:
116.21 g/mol
Names and Synonyms:
2-Thiophenethiol
2-Thiophenethiol
2-Mercaptothiophene
α-Thienyl mercaptan
2-Thienylmercaptan
2-Thienylthiol
Identifiers:
SMILES:
Sc1cccs1
InChI:
InChI=1S/C4H4S2/c5-4-2-1-3-6-4/h1-3,5H
Key Properties
Boiling Point
171.1 °C
CAS Common Chemistry
Density
1.25 g/cm³
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 | 116.21 g/mol | CAS Common Chemistry |
| 116.20999999999998 g/mol | RDKit | |
| 115.975442128 g/mol | RDKit | |
| Density | 1.25 g/cm³ | CAS Common Chemistry |
| 1.2454 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 171.1 °C | CAS Common Chemistry |
| Canonical SMILES | SC=1SC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H4S2/c5-4-2-1-3-6-4/h1-3,5H | CAS Common Chemistry |
| InChI Key | InChIKey=SWEDAZLCYJDAGW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Thiophenethiol | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.0367999999999995 | RDKit |
| Molar Refractivity | 31.570999999999994 | RDKit |
