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Molecule
3-Thiophenemethanol
CAS: 71637-34-8 · C5H6OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 71637-34-8
- Molecular Formula
- C5H6OS
- Molecular Mass
- 114.17 g/mol
Identifiers
CAS Registry Number
71637-34-8
SMILES
OCc1ccsc1
InChI Key
BOWIFWCBNWWZOG-UHFFFAOYSA-N
InChI
InChI=1S/C5H6OS/c6-3-5-1-2-7-4-5/h1-2,4,6H,3H2
Names and Synonyms
- 3-Thiophenemethanol Synonym
- 3-Thiophenemethanol Synonym
- 3-(Hydroxymethyl)thiophene Synonym
- 3-Thienylcarbinol Synonym
- 3-Thienylmethanol Synonym
- Thiophene-3-ylmethanol Synonym
- Thiophen-3-ylmethanol Synonym
- 1-(Thiophen-3-yl)methanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 114.17 g/mol | CAS Common Chemistry |
| 114.169 g/mol | RDKit | |
| 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 |
| 1.2404 | RDKit | |
| Molar Refractivity | 30.241799999999994 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 114.013935812 g/mol | RDKit |
| Boiling Point | 106-115 °C @ 20 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
100
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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 = 114.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H6OS.
