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3-Thiopheneethanol
CAS: 13781-67-4 | C6H8OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13781-67-4
Molecular Formula:
C6H8OS
Molecular Mass:
128.20 g/mol
Names and Synonyms:
3-Thiopheneethanol
3-Thiopheneethanol
2-(3-Thienyl)ethanol
3-(2-Hydroxyethyl)thiophene
2-(3-Thienyl)-1-ethanol
2-(Thiophen-3-yl)ethanol
2-(Thiophen-3-yl)ethan-1-ol
Identifiers:
SMILES:
OCCc1ccsc1
InChI:
InChI=1S/C6H8OS/c7-3-1-6-2-4-8-5-6/h2,4-5,7H,1,3H2
Key Properties
Boiling Point
110-111 °C @ Press: 14 Torr
CAS Common Chemistry
Density
1.17 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 | 128.20 g/mol | CAS Common Chemistry |
| 128.196 g/mol | RDKit | |
| 128.029585876 g/mol | RDKit | |
| Density | 1.17 g/cm³ | CAS Common Chemistry |
| 1.169 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 110-111 °C @ Press: 14 Torr | CAS Common Chemistry |
| Canonical SMILES | OCCC1=CSC=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H8OS/c7-3-1-6-2-4-8-5-6/h2,4-5,7H,1,3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YYPNNBPPDFTQFX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-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 | 1.2829000000000002 | RDKit |
| Molar Refractivity | 35.1088 | RDKit |
