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Molecule
Phosphorus Sesquisulfide
CAS: 1314-85-8 · P4S3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1314-85-8
- Molecular Formula
- P4S3
- Molecular Mass
- 220.10 g/mol
Identifiers
CAS Registry Number
1314-85-8
SMILES
s1p2sp3p1p3s2
InChI Key
RWQFRHVDPXXRQN-UHFFFAOYSA-N
InChI
InChI=1S/P4S3/c5-1-2-3(1)7-4(5)6-2
Names and Synonyms
- Phosphorus Sesquisulfide Common Name
- 3,5,7-Trithia-1,2,4,6-tetraphosphatricyclo[2.2.1.02,6]heptane Synonym
- Phosphorus sulfide (P4S3) Synonym
- Phosphorus sesquisulfide Synonym
- Tetraphosphorus trisulfide Synonym
- Trisulfurated phosphorus Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 220.10 g/mol | CAS Common Chemistry |
| 220.097 g/mol | RDKit | |
| 226.124 g/mol | chempirical lib | |
| Density | 2.03 g/cm³ | CAS Common Chemistry |
| 2.03 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Phosphorus_sesquisulfide | CAS Common Chemistry |
| Boiling Point | 407.5 °C | CAS Common Chemistry |
| Canonical SMILES | S1P2SP3P1P3S2 | CAS Common Chemistry |
| InChI | InChI=1S/P4S3/c5-1-2-3(1)7-4(5)6-2 | CAS Common Chemistry |
| InChI Key | InChIKey=RWQFRHVDPXXRQN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 172.5 °C | CAS Common Chemistry |
| Name | 3,5,7-Trithia-1,2,4,6-tetraphosphatricyclo[2.2.1.02,6]heptane | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.315900000000001 | RDKit |
| 5.3159 | RDKit | |
| Molar Refractivity | 47.75300000000001 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 219.81125952 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 220.10 g/mol; density = 2.030 g/mL. Edit any field — others recompute live.
