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Molecule
2-Thiophenemethanol
CAS: 636-72-6 · C5H6OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 636-72-6
- Molecular Formula
- C5H6OS
- Molecular Mass
- 114.17 g/mol
Identifiers
CAS Registry Number
636-72-6
SMILES
OCc1cccs1
InChI Key
ZPHGMBGIFODUMF-UHFFFAOYSA-N
InChI
InChI=1S/C5H6OS/c6-4-5-2-1-3-7-5/h1-3,6H,4H2
Names and Synonyms
- 2-Thiophenemethanol Systematic Name
- 2-Thiophenemethanol Synonym
- 2-(Hydroxymethyl)thiophene Synonym
- 2-Thenyl alcohol Synonym
- 2-Thienylmethanol Synonym
- 2-Thienylmethyl alcohol Synonym
- 2-Thienylcarbinol Synonym
- (Thiophen-2-yl)methanol Synonym
- NSC 89695 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 114.17 g/mol | CAS Common Chemistry |
| 114.16899999999998 g/mol | RDKit | |
| 114.169 g/mol | RDKit | |
| Density | 1.21 g/cm³ | CAS Common Chemistry |
| 1.2147 g/cm3 @ 14.5 °C | CAS Common Chemistry | |
| Boiling Point | 207 °C | CAS Common Chemistry |
| Canonical SMILES | OCC=1SC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H6OS/c6-4-5-2-1-3-7-5/h1-3,6H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZPHGMBGIFODUMF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 28-30 °C | CAS Common Chemistry |
| Name | 2-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 | 1.2404 | RDKit |
| Molar Refractivity | 30.24179999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 114.013935812 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 114.17 g/mol; density = 1.210 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H6OS.
