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Molecule
2-Thiopheneethanol
CAS: 5402-55-1 · C6H8OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5402-55-1
- Molecular Formula
- C6H8OS
- Molecular Mass
- 128.20 g/mol
Identifiers
CAS Registry Number
5402-55-1
SMILES
OCCc1cccs1
InChI Key
VMJOFTHFJMLIKL-UHFFFAOYSA-N
InChI
InChI=1S/C6H8OS/c7-4-3-6-2-1-5-8-6/h1-2,5,7H,3-4H2
Names and Synonyms
- 2-Thiopheneethanol Systematic Name
- 2-Thiopheneethanol Synonym
- 2-(2-Thienyl)ethanol Synonym
- 2-(2-Hydroxyethyl)thiophene Synonym
- 2-(2-Thienyl)-1-ethanol Synonym
- 2-(2-Hydroxyethyl)thiofuran Synonym
- NSC 5136 Synonym
- 2-(Thiophen-2-yl)ethanol Synonym
- 2-(Thiophen-2-yl)ethan-1-ol Synonym
- 2-Thiophenylethanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.20 g/mol | CAS Common Chemistry |
| 128.19599999999997 g/mol | RDKit | |
| 128.196 g/mol | RDKit | |
| Density | 1.09 g/cm³ | CAS Common Chemistry |
| 1.0926 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | OCCC=1SC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H8OS/c7-4-3-6-2-1-5-8-6/h1-2,5,7H,3-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VMJOFTHFJMLIKL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Thiopheneethanol | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.2829 | RDKit |
| 1.3 | chempirical lib | |
| Molar Refractivity | 35.1088 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| Exact Mass | 128.029585876 g/mol | RDKit |
| Boiling Point | 90.5 °C @ 11 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 128.20 g/mol; density = 1.090 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8OS.
