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Molecule
3-[2-(Trimethylsilyl)Ethynyl]Thiophene
CAS: 130995-13-0 · C9H12SSi
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 130995-13-0
- Molecular Formula
- C9H12SSi
- Molecular Mass
- 180.35 g/mol
Identifiers
CAS Registry Number
130995-13-0
SMILES
C[Si](C)(C)C#Cc1ccsc1
InChI Key
XJUQFUWWPCIZRB-UHFFFAOYSA-N
InChI
InChI=1S/C9H12SSi/c1-11(2,3)7-5-9-4-6-10-8-9/h4,6,8H,1-3H3
Names and Synonyms
- 3-[2-(Trimethylsilyl)Ethynyl]Thiophene Systematic Name
- Thiophene, 3-[2-(trimethylsilyl)ethynyl]- Synonym
- Silane, trimethyl(3-thienylethynyl)- Synonym
- 3-[2-(Trimethylsilyl)ethynyl]thiophene Synonym
- 3-[(Trimethylsilyl)ethynyl]thiophene Synonym
- Trimethyl(thien-3-ylethynyl)silane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.35 g/mol | CAS Common Chemistry |
| 180.34799999999998 g/mol | RDKit | |
| 180.348 g/mol | RDKit | |
| Canonical SMILES | C(#C[Si](C)(C)C)C1=CSC=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H12SSi/c1-11(2,3)7-5-9-4-6-10-8-9/h4,6,8H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XJUQFUWWPCIZRB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-[2-(Trimethylsilyl)ethynyl]thiophene | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.977000000000001 | RDKit |
| 2.977 | RDKit | |
| Molar Refractivity | 54.54300000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| Exact Mass | 180.04289791399998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 180.35 g/mol. Edit any field — others recompute live.
