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Molecule
1,4-Benzenedimethanethiol
CAS: 105-09-9 · C8H10S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 105-09-9
- Molecular Formula
- C8H10S2
- Molecular Mass
- 170.30 g/mol
Identifiers
CAS Registry Number
105-09-9
SMILES
SCc1ccc(CS)cc1
InChI Key
IYPNRTQAOXLCQW-UHFFFAOYSA-N
InChI
InChI=1S/C8H10S2/c9-5-7-1-2-8(6-10)4-3-7/h1-4,9-10H,5-6H2
Names and Synonyms
- 1,4-Benzenedimethanethiol Systematic Name
- 1,4-Benzenedimethanethiol Synonym
- p-Xylene-α,α′-dithiol Synonym
- 1,4-Bis(mercaptomethyl)benzene Synonym
- p-Xylylenedithiol Synonym
- α,α′-p-Xylenedithiol Synonym
- 1,4-Benzenebis(methanethiol) Synonym
- α,α′-Dimercapto-p-xylene Synonym
- 1,4-Xylylenedithiol Synonym
- NSC 72094 Synonym
- [4-(Sulfanylmethyl)phenyl]methanethiol Synonym
- PXDT Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.30 g/mol | CAS Common Chemistry |
| 170.302 g/mol | RDKit | |
| 170.288 g/mol | chempirical lib | |
| Canonical SMILES | SCC1=CC=C(C=C1)CS | CAS Common Chemistry |
| InChI | InChI=1S/C8H10S2/c9-5-7-1-2-8(6-10)4-3-7/h1-4,9-10H,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IYPNRTQAOXLCQW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 46-47 °C | CAS Common Chemistry |
| Name | 1,4-Benzenedimethanethiol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.5462000000000007 | RDKit |
| 2.5462 | RDKit | |
| Molar Refractivity | 51.82200000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 170.02239232 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
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20
0 ppm
| 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 = 170.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10S2.
