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1,4-Benzenedimethanethiol
CAS: 105-09-9 | C8H10S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
105-09-9
Molecular Formula:
C8H10S2
Molecular Mass:
170.30 g/mol
Names and Synonyms:
1,4-Benzenedimethanethiol
1,4-Benzenedimethanethiol
p-Xylene-α,α′-dithiol
1,4-Bis(mercaptomethyl)benzene
p-Xylylenedithiol
α,α′-p-Xylenedithiol
1,4-Benzenebis(methanethiol)
α,α′-Dimercapto-p-xylene
1,4-Xylylenedithiol
NSC 72094
[4-(Sulfanylmethyl)phenyl]methanethiol
PXDT
Identifiers:
SMILES:
SCc1ccc(CS)cc1
InChI:
InChI=1S/C8H10S2/c9-5-7-1-2-8(6-10)4-3-7/h1-4,9-10H,5-6H2
Key Properties
Melting Point
46-47 °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 | 170.30 g/mol | CAS Common Chemistry |
| 170.302 g/mol | RDKit | |
| 170.02239232 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 51.82200000000003 | RDKit |
