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Molecule
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
Identifiers
CAS Registry Number
13781-67-4
SMILES
OCCc1ccsc1
InChI Key
YYPNNBPPDFTQFX-UHFFFAOYSA-N
InChI
InChI=1S/C6H8OS/c7-3-1-6-2-4-8-5-6/h2,4-5,7H,1,3H2
Names and Synonyms
- 3-Thiopheneethanol Systematic Name
- 3-Thiopheneethanol Synonym
- 2-(3-Thienyl)ethanol Synonym
- 3-(2-Hydroxyethyl)thiophene Synonym
- 2-(3-Thienyl)-1-ethanol Synonym
- 2-(Thiophen-3-yl)ethanol Synonym
- 2-(Thiophen-3-yl)ethan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.20 g/mol | CAS Common Chemistry |
| 128.196 g/mol | RDKit | |
| Density | 1.17 g/cm³ | CAS Common Chemistry |
| 1.169 g/cm3 @ 20 °C | 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 |
| 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 | 110-111 °C @ 14 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 128.20 g/mol; density = 1.170 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8OS.
