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2-Thiopheneethanol
CAS: 5402-55-1 | C6H8OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5402-55-1
Molecular Formula:
C6H8OS
Molecular Weight:
128.19599999999997 g/mol
Names and Synonyms:
2-Thiopheneethanol
2-Thiophenylethanol
2-(Thiophen-2-yl)ethan-1-ol
2-(Thiophen-2-yl)ethanol
NSC 5136
2-(2-Hydroxyethyl)thiofuran
2-(2-Thienyl)-1-ethanol
2-(2-Hydroxyethyl)thiophene
2-(2-Thienyl)ethanol
2-Thiopheneethanol
Identifiers:
SMILES:
OCCc1cccs1
InChI:
InChI=1S/C6H8OS/c7-4-3-6-2-1-5-8-6/h1-2,5,7H,3-4H2
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
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 20.23 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.2829 | RDKit |
| molecular_mass | 128.20 g/mol | Legacy Database |
| density | 1.09 g/cm³ | Legacy Database |
| cas-boiling-point | 90.5 °C @ Press: 11 Torr None | Legacy Database |
| cas-canonical-smile | OCCC=1SC=CC1 None | Legacy Database |
| cas-density | 1.0926 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H8OS/c7-4-3-6-2-1-5-8-6/h1-2,5,7H,3-4H2 None | Legacy Database |
| cas-inchi-key | InChIKey=VMJOFTHFJMLIKL-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-Thiopheneethanol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.1088 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 128.19599999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 128.029585876 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
