Thiophosphoryl chloride

An inorganic compound, Cl3PS, 169.4 g/mol. Boiling point 125 °C @ 760 MM HG, melting point -35 °C, as published.

verified recordInorganic compound6 measured properties

Identifiers

Molecular formula: Cl₃PS
Molecular weight: 169.4 g/mol
Exact mass: 167.852391 g/mol
IUPAC name: trichloro(sulfanylidene)-lambda5-phosphane
SMILES: S=P(Cl)(Cl)Cl
InChI: InChI=1S/Cl3PS/c1-4(2,3)5
InChIKey: WQYSXVGEZYESBR-UHFFFAOYSA-N

Open in ReactionLens Use in reaction prediction

Measured properties

Published measurements, each with its source. Two readings of one property are both shown, in the units each used.

Boiling Point: 125 °C @ 760 MM HGmeasured · Hazardous Substances Data Bank (HSDB); 125 °Cmeasured · ILO-WHO International Chemical Safety Cards (ICSCs)
Melting Point: -35 °Cmeasured · Hazardous Substances Data Bank (HSDB); -35 °Cmeasured · ILO-WHO International Chemical Safety Cards (ICSCs)
Density: 1.635measured · Hazardous Substances Data Bank (HSDB); Relative density (water = 1): 1.6measured · ILO-WHO International Chemical Safety Cards (ICSCs)
Solubility: SOL IN BENZENE, CARBON TETRACHLORIDE, CARBON DISULFIDE, CHLOROFORMmeasured · Hazardous Substances Data Bank (HSDB); Solubility in water: reactionmeasured · ILO-WHO International Chemical Safety Cards (ICSCs)
Vapor Pressure: 16.35 [mmHg]measured · Haz-Map, Information on Hazardous Chemicals and Occupational Diseases; vapor pressure = 16.35 mm Hg at 25 °C/ calculated from experimentally derived coefficients/measured · Hazardous Substances Data Bank (HSDB)
Refractive Index: INDEX OF REFRACTION: 1.635 @ 25 °C/Dmeasured · Budavari, S. (ed.). The Merck Index - Encyclopedia of Chemicals, Drugs and Biologicals. Rahway, NJ: Merck and Co., Inc., 1989., p. 1168; INDEX OF REFRACTION: 1.563 (COLD)measured · Weast, R.C. (ed.). Handbook of Chemistry and Physics. 64th ed. Boca Raton, Florida: CRC Press Inc., 1983-84., p. B-149

Calculated properties

Derived from the structure, not from a sample; kept apart from the measurements above.

Molecular weight: 169.4 g/molcalculated · reference compound database; Average mass of one molecule, from reference compound database.
Exact mass: 167.852391 Dacalculated · reference compound database; Mass of the most common isotopic form.
XLogP3: 3.5calculated · reference compound database; Estimated oil/water partition, computed by reference compound database.
Polar surface area: 32.1 Å²calculated · reference compound database; Polar surface area as computed by reference compound database.
Complexity: 53calculated · reference compound database; A rough measure of how intricate the structure is.
H-bond donors: 0calculated · reference compound database
H-bond acceptors: 1calculated · reference compound database
logP: 2.9273calculated · chemistry engine; Estimated preference for oil over water. Higher means more oil-like.
Topological polar surface area: 0 Å²calculated · chemistry engine; Surface area from polar atoms; relates to how easily a molecule crosses membranes.
H-bond donors: 0calculated · chemistry engine; Atoms that can donate a hydrogen bond.
H-bond acceptors: 1calculated · chemistry engine; Atoms that can accept a hydrogen bond.
Rotatable bonds: 0calculated · chemistry engine; Single bonds the molecule can freely twist around.
Molar refractivity: 31.844 cm³/molcalculated · chemistry engine; Relates to the molecule's polarisability.
Fraction sp³ carbons: 0calculated · chemistry engine; Share of carbon atoms with tetrahedral bonding.
QED drug-likeness: 0.5025calculated · chemistry engine; Quantitative estimate of drug-likeness (0–1).

What it is made of

Elements

Cl Chlorine3 atoms · 62.8% by mass
S Sulfur1 atom · 18.9% by mass
P Phosphorus1 atom · 18.3% by mass

Percentages are of the molecular weight above, worked out the same way the molar mass calculator does it.

Structure

Heavy atoms, hydrogen excluded: 5
Total atoms, hydrogen included: 5
Rings: 0
Aromatic rings: 0
Stereocentres: 0
Formal charge: 0

The molecule in three dimensions

Rotate and inspect the atoms. Loaded only when you ask, so the page stays light.

The drawing above is a diagram of what is bonded to what. A molecule is not flat, and the model here is one low-energy shape generated from the connectivity — useful for seeing which groups can reach each other, and not a measured structure. A real sample is a population of conformations, interconverting.

Reactions it appears in

No documented reaction with a written procedure and a source involves Thiophosphoryl chloride yet.

Other names for it

The systematic name on this record is trichloro(sulfanylidene)-lambda5-phosphane.

The sources also call it Phosphorus thiochloride, Phosphorus sulfochloride, Phosphorothioic trichloride, Thiophosphoryl trichloride, Phosphorothionic trichloride, Phosphorous thiochloride, Phosphorous sulfochloride, Thiophosphoric trichloride, Trichlorophosphine sulfide, Fosforthiochlorid, Phosphorus trichloride sulfide.

Structurally related

Nothing structurally close to Thiophosphoryl chloride has a page here yet.

Seen alongside it in reaction records

Molecules that appear in the same recorded reactions as Thiophosphoryl chloride. This says nothing about structure: most of them are the bases, solvents, ligands and catalysts the chemistry needed, and they are here because somebody put them in the same flask.

(3-Methylcyclohexyl)-thiophosphoryl dichloride

formed as a product

C₇H₁₃Cl₂PS, 231.128 g/mol.

Where these values came from

reference compound database19883
compound record
chemistry engine
structure perception

compound record.

What this page does not claim

Identifiers are copied from the source record, measured values are reported as published, and calculated values are marked as calculated. Nothing here is a hazard, purity or handling assessment — how the library is checked.