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Molecule
2-[[(1-Methylethyl)Thio]Methyl]Furan
CAS: 1883-78-9 · C8H12OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1883-78-9
- Molecular Formula
- C8H12OS
- Molecular Mass
- 156.25 g/mol
Identifiers
CAS Registry Number
1883-78-9
SMILES
CC(C)SCc1ccco1
InChI Key
WCHRNAKORAINOJ-UHFFFAOYSA-N
InChI
InChI=1S/C8H12OS/c1-7(2)10-6-8-4-3-5-9-8/h3-5,7H,6H2,1-2H3
Names and Synonyms
- 2-[[(1-Methylethyl)Thio]Methyl]Furan Systematic Name
- Furan, 2-[[(1-methylethyl)thio]methyl]- Synonym
- Furan, 2-[(isopropylthio)methyl]- Synonym
- 2-[[(1-Methylethyl)thio]methyl]furan Synonym
- Isopropyl furfuryl sulfide Synonym
- 2-[(Propan-2-ylsulfanyl)methyl]furan Synonym
- 2-((Isopropylthio)methyl)furan Synonym
- 2-(Propan-2-ylsulfanylmethyl)furan Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.25 g/mol | CAS Common Chemistry |
| 187.166 g/mol | chempirical lib | |
| Canonical SMILES | O1C=CC=C1CSC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H12OS/c1-7(2)10-6-8-4-3-5-9-8/h3-5,7H,6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WCHRNAKORAINOJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-[[(1-Methylethyl)thio]methyl]furan | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 13.14 Ų | RDKit |
| LogP | 2.9212000000000016 | RDKit |
| 2.9212 | RDKit | |
| 2.97 | chempirical lib | |
| Molar Refractivity | 45.13900000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 156.060886004 g/mol | RDKit |
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 = 156.25 g/mol. Edit any field — others recompute live.
