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Molecule
Mesulfen
CAS: 135-58-0 · C14H12S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 135-58-0
- Molecular Formula
- C14H12S2
- Molecular Mass
- 244.38 g/mol
Identifiers
CAS Registry Number
135-58-0
SMILES
Cc1ccc2c(c1)Sc1ccc(C)cc1S2
InChI Key
AHXDSVSZEZHDLV-UHFFFAOYSA-N
InChI
InChI=1S/C14H12S2/c1-9-3-5-11-13(7-9)15-12-6-4-10(2)8-14(12)16-11/h3-8H,1-2H3
Names and Synonyms
- Mesulfen Synonym
- Thianthrene, 2,7-dimethyl- Synonym
- 2,7-Dimethylthianthrene Synonym
- Mesulfen Synonym
- Mesulphen Synonym
- Mitigal Synonym
- Neosulfine Synonym
- Odylen Synonym
- Sudermo Synonym
- Cutilen Synonym
- Cutosolo Synonym
- Scabol Synonym
- Thianthol Synonym
- Mitabol Synonym
- Thianthrol Synonym
- Peligal Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 244.38 g/mol | CAS Common Chemistry |
| 244.38400000000001 g/mol | RDKit | |
| 244.384 g/mol | RDKit | |
| 246.263 g/mol | chempirical lib | |
| Canonical SMILES | S1C2=CC=C(C=C2SC3=CC=C(C=C13)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H12S2/c1-9-3-5-11-13(7-9)15-12-6-4-10(2)8-14(12)16-11/h3-8H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AHXDSVSZEZHDLV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 123 °C | CAS Common Chemistry |
| Name | Mesulfen | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.919240000000003 | RDKit |
| 4.9192 | RDKit | |
| Molar Refractivity | 70.60400000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| Exact Mass | 244.038042384 g/mol | RDKit |
| Boiling Point | 184 °C @ 3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 244.38 g/mol. Edit any field — others recompute live.
