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Molecule
2-(Phenylthio)Thiophene
CAS: 16718-12-0 · C10H8S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16718-12-0
- Molecular Formula
- C10H8S2
- Molecular Mass
- 192.31 g/mol
Identifiers
CAS Registry Number
16718-12-0
SMILES
c1ccc(Sc2cccs2)cc1
InChI Key
JQTBWKNYWACCRU-UHFFFAOYSA-N
InChI
InChI=1S/C10H8S2/c1-2-5-9(6-3-1)12-10-7-4-8-11-10/h1-8H
Names and Synonyms
- 2-(Phenylthio)Thiophene Systematic Name
- Thiophene, 2-(phenylthio)- Synonym
- 2-(Phenylthio)thiophene Synonym
- 2-Phenylthiothiophene Synonym
- Phenyl 2-thienyl sulfide Synonym
- 2-(Phenylsulfanyl)thiophene Synonym
- 2-Phenylsulfanylthiophene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.31 g/mol | CAS Common Chemistry |
| 192.308 g/mol | RDKit | |
| Density | 1.21 g/cm³ | CAS Common Chemistry |
| 1.2100 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | S1C=CC=C1SC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H8S2/c1-2-5-9(6-3-1)12-10-7-4-8-11-10/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=JQTBWKNYWACCRU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(Phenylthio)thiophene | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.899300000000001 | RDKit |
| 3.8993 | RDKit | |
| Molar Refractivity | 54.88400000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 192.006742256 g/mol | RDKit |
| Boiling Point | 155-157 °C @ 15 Torr | CAS Common Chemistry |
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 = 192.31 g/mol; density = 1.210 g/mL. Edit any field — others recompute live.
