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Mesulfen
CAS: 135-58-0 | C14H12S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
135-58-0
Molecular Formula:
C14H12S2
Molecular Mass:
244.38 g/mol
Names and Synonyms:
Mesulfen
Thianthrene, 2,7-dimethyl-
2,7-Dimethylthianthrene
Mesulfen
Mesulphen
Mitigal
Neosulfine
Odylen
Sudermo
Cutilen
Cutosolo
Scabol
Thianthol
Mitabol
Thianthrol
Peligal
Identifiers:
SMILES:
Cc1ccc2c(c1)Sc1ccc(C)cc1S2
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
Key Properties
Boiling Point
184 °C @ Press: 3 Torr
CAS Common Chemistry
Melting Point
123 °C
CAS Common Chemistry
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 | 244.38 g/mol | CAS Common Chemistry |
| 244.38400000000001 g/mol | RDKit | |
| 244.038042384 g/mol | RDKit | |
| Boiling Point | 184 °C @ Press: 3 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 70.60400000000003 | RDKit |
