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2-[[(1-Methylethyl)Thio]Methyl]Furan
CAS: 1883-78-9 | C8H12OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1883-78-9
Molecular Formula:
C8H12OS
Molecular Mass:
156.25 g/mol
Names and Synonyms:
2-[[(1-Methylethyl)Thio]Methyl]Furan
Furan, 2-[[(1-methylethyl)thio]methyl]-
Furan, 2-[(isopropylthio)methyl]-
2-[[(1-Methylethyl)thio]methyl]furan
Isopropyl furfuryl sulfide
2-[(Propan-2-ylsulfanyl)methyl]furan
2-((Isopropylthio)methyl)furan
2-(Propan-2-ylsulfanylmethyl)furan
Identifiers:
SMILES:
CC(C)SCc1ccco1
InChI:
InChI=1S/C8H12OS/c1-7(2)10-6-8-4-3-5-9-8/h3-5,7H,6H2,1-2H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.25 g/mol | CAS Common Chemistry |
| 156.060886004 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 45.13900000000003 | RDKit |
