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3-Thiophenemethanol
CAS: 71637-34-8 | C5H6OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
71637-34-8
Molecular Formula:
C5H6OS
Molecular Mass:
114.17 g/mol
Names and Synonyms:
3-Thiophenemethanol
3-Thiophenemethanol
3-(Hydroxymethyl)thiophene
3-Thienylcarbinol
3-Thienylmethanol
Thiophene-3-ylmethanol
Thiophen-3-ylmethanol
1-(Thiophen-3-yl)methanol
Identifiers:
SMILES:
OCc1ccsc1
InChI:
InChI=1S/C5H6OS/c6-3-5-1-2-7-4-5/h1-2,4,6H,3H2
Key Properties
Boiling Point
106-115 °C @ Press: 20 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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5
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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 |
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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 | 114.17 g/mol | CAS Common Chemistry |
| 114.169 g/mol | RDKit | |
| 114.013935812 g/mol | RDKit | |
| Boiling Point | 106-115 °C @ Press: 20 Torr | CAS Common Chemistry |
| Canonical SMILES | OCC1=CSC=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H6OS/c6-3-5-1-2-7-4-5/h1-2,4,6H,3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=BOWIFWCBNWWZOG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Thiophenemethanol | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.2404000000000002 | RDKit |
| Molar Refractivity | 30.241799999999994 | RDKit |
