O,O-diethyl phosphorochloridothioate

C4H10ClO2PS, 188.616 g/mol. Its structure, the values that were measured, the values that were calculated, and where each one came from.

Organic compound6 measured properties

Drawn from the SMILES. It shows how the atoms are connected — not a photograph of a molecule, and not its shape in space.

Identifiers

Molecular formula: C₄H₁₀ClO₂PS
Molecular weight: 188.616 g/mol
Exact mass: 187.982765 g/mol
SMILES: CCOP(=S)(Cl)OCC
InChI: InChI=1S/C4H10ClO2PS/c1-3-6-8(5,9)7-4-2/h3-4H2,1-2H3
InChIKey: KMJJJTCKNZYTEY-UHFFFAOYSA-N

Open in ReactionLens Use in reaction prediction

Both are open without an account.

Measured properties

Values somebody obtained from a sample and published. Where two sources report the same property they are both shown, in the units each used — a disagreement between them is information, and averaging it away would be inventing a number neither one gave.

Boiling Point: 49 °C BELOW 1 MM HG; FP: BELOW -75 °Cmeasured · Hawley, G.G. The Condensed Chemical Dictionary. 9th ed. New York: Van Nostrand Reinhold Co., 1977., p. 292; >110 °Cmeasured · reference compound database
Flash Point: 92 °C c.c.measured · reference compound database
Solubility: INSOL IN WATER; SOL IN MOST ORG SOLVENTSmeasured · Hawley, G.G. The Condensed Chemical Dictionary. 9th ed. New York: Van Nostrand Reinhold Co., 1977., p. 292; Solubility in water: reactionmeasured · reference compound database
Density: 1.196 AT 25 °C/25 °Cmeasured · Hawley, G.G. The Condensed Chemical Dictionary. 9th ed. New York: Van Nostrand Reinhold Co., 1977., p. 292; Relative density (water = 1): 1.19measured · reference compound database
Vapor Pressure: Vapor pressure, Pa at 50 °C: 190measured · reference compound database
Refractive Index: INDEX OF REFRACTION: 1.4705 AT 25 °C/Dmeasured · Hawley, G.G. The Condensed Chemical Dictionary. 9th ed. New York: Van Nostrand Reinhold Co., 1977., p. 292

Calculated properties

Derived from the structure rather than from a sample. These are reproducible and they are not measurements: a calculated partition coefficient and a measured one can differ by a long way, and where both exist they are listed apart on purpose.

logP: 2.5227calculated · chemistry engine; Estimated preference for oil over water. Higher means more oil-like.
Topological polar surface area: 18.46 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: 3calculated · chemistry engine; Atoms that can accept a hydrogen bond.
Rotatable bonds: 4calculated · chemistry engine; Single bonds the molecule can freely twist around.
Molar refractivity: 43.39 cm³/molcalculated · chemistry engine; Relates to the molecule's polarisability.
Fraction sp³ carbons: 1calculated · chemistry engine; Share of carbon atoms with tetrahedral bonding.
QED drug-likeness: 0.6321calculated · chemistry engine; Quantitative estimate of drug-likeness (0–1).

What it is made of

Elements

C Carbon4 atoms · 25.5% by mass
Cl Chlorine1 atom · 18.8% by mass
S Sulfur1 atom · 17.0% by mass
O Oxygen2 atoms · 17.0% by mass
P Phosphorus1 atom · 16.4% by mass
H Hydrogen10 atoms · 5.3% 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: 9
Total atoms, hydrogen included: 19
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 O,O-diethyl phosphorochloridothioate yet.

Other names for it

No systematic name is recorded.

The sources also call it O,O-Diethyl chlorothiophosphate, Ethyl PCT, Diethyl phosphorochloridothionate, Diethyl phosphorochlorothioate, Diethylchlorthiofosfat, Diethyl phosphorochloridothioate, Phosphorochloridothioic acid, O,O-diethyl ester, Diethyl phosphorothiochloridate, Diethyl thiophosphoric chloride, Diethyl phosphorothionochloridate, O,O-Diethyl chloridothionophosphate, O,O-Diethyl thiophosphoryl chloride.

Structurally related

Nothing structurally close to O,O-diethyl phosphorochloridothioate has a page here yet.

Where these values came from

chemistry engine
structure perception

No matching record was found in the currently indexed sources (reference compound database)..

What this page does not claim

The identifiers are what the source record holds, copied rather than recomputed. Measured values are reported as their source gave them, units and all; calculated values are marked as calculated and are not measurements. Where a field is absent the page says so, because a blank cell reads as a zero and a guessed value reads as a fact.

Nothing here is a hazard assessment, a purity statement or advice about handling a sample. A flash point quoted from a safety database is a number somebody published, not a judgement by us about whether this molecule is safe for what you intend.