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Molecule
1,1′-[Methylenebis(Thio)]Bis[Benzene]
CAS: 3561-67-9 · C13H12S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3561-67-9
- Molecular Formula
- C13H12S2
- Molecular Mass
- 232.37 g/mol
Identifiers
CAS Registry Number
3561-67-9
SMILES
c1ccc(SCSc2ccccc2)cc1
InChI Key
ZHUPZVIALZHGGP-UHFFFAOYSA-N
InChI
InChI=1S/C13H12S2/c1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13/h1-10H,11H2
Names and Synonyms
- 1,1′-[Methylenebis(Thio)]Bis[Benzene] Systematic Name
- Benzene, 1,1′-[methylenebis(thio)]bis- Synonym
- Methane, bis(phenylthio)- Synonym
- 1,1′-[Methylenebis(thio)]bis[benzene] Synonym
- Bis(phenylthio)methane Synonym
- Formaldehyde diphenyl mercaptal Synonym
- Formaldehyde bis(phenylthio) acetal Synonym
- Formaldehyde diphenyl dithioacetal Synonym
- Di(phenylthio)methane Synonym
- NSC 65477 Synonym
- Bis(phenylsulfanyl)methane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 232.37 g/mol | CAS Common Chemistry |
| 232.37300000000002 g/mol | RDKit | |
| 232.373 g/mol | RDKit | |
| 234.252 g/mol | chempirical lib | |
| 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 |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.528500000000003 | RDKit |
| 4.5285 | RDKit | |
| Molar Refractivity | 69.46500000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| Exact Mass | 232.038042384 g/mol | RDKit |
| Boiling Point | 194 °C @ 8 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 232.37 g/mol. Edit any field — others recompute live.
