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1,1′-[Methylenebis(Thio)]Bis[Benzene]
CAS: 3561-67-9 | C13H12S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3561-67-9
Molecular Formula:
C13H12S2
Molecular Mass:
232.37 g/mol
Names and Synonyms:
1,1′-[Methylenebis(Thio)]Bis[Benzene]
Benzene, 1,1′-[methylenebis(thio)]bis-
Methane, bis(phenylthio)-
1,1′-[Methylenebis(thio)]bis[benzene]
Bis(phenylthio)methane
Formaldehyde diphenyl mercaptal
Formaldehyde bis(phenylthio) acetal
Formaldehyde diphenyl dithioacetal
Di(phenylthio)methane
NSC 65477
Bis(phenylsulfanyl)methane
Identifiers:
SMILES:
c1ccc(SCSc2ccccc2)cc1
InChI:
InChI=1S/C13H12S2/c1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13/h1-10H,11H2
Key Properties
Boiling Point
194 °C @ Press: 8 Torr
CAS Common Chemistry
Melting Point
35-36 °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 | 232.37 g/mol | CAS Common Chemistry |
| 232.37300000000002 g/mol | RDKit | |
| 232.038042384 g/mol | RDKit | |
| 232.373 g/mol | RDKit | |
| 234.252 g/mol | chempirical lib | |
| Boiling Point | 194 °C @ Press: 8 Torr | CAS Common Chemistry |
| Canonical SMILES | S(C=1C=CC=CC1)CSC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H12S2/c1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13/h1-10H,11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZHUPZVIALZHGGP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 35-36 °C | CAS Common Chemistry |
| Name | 1,1′-[Methylenebis(thio)]bis[benzene] | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| 14 | chempirical lib | |
| Hydrogen Bond Acceptors | 2 | RDKit |
| 0 | chempirical lib | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| 3 | chempirical lib | |
| Aromatic Ring Count | 2 | RDKit |
| 1 | chempirical lib | |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| 25.3 Ų | chempirical lib | |
| LogP | 4.528500000000003 | RDKit |
| 4.5285 | RDKit | |
| 3.37 | chempirical lib | |
| Molar Refractivity | 69.46500000000003 | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| 0.17 | chempirical lib |
