Fipronil sulfide

C12H4Cl2F6N4S, 421.153 g/mol. Its structure, the values that were measured, the values that were calculated, and where each one came from.

verified recordOrganic — aromatic amine

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: C₁₂H₄Cl₂F₆N₄S
Molecular weight: 421.153 g/mol
Exact mass: 419.943792 g/mol
SMILES: N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1SC(F)(F)F
InChI: InChI=1S/C12H4Cl2F6N4S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)25-12(18,19)20/h1-2H,22H2
InChIKey: FQXWEKADCSXYOC-UHFFFAOYSA-N

Open in ReactionLens Use in reaction prediction

Both are open without an account.

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: 5.2637calculated · chemistry engine; Estimated preference for oil over water. Higher means more oil-like.
Topological polar surface area: 67.63 Å²calculated · chemistry engine; Surface area from polar atoms; relates to how easily a molecule crosses membranes.
H-bond donors: 1calculated · chemistry engine; Atoms that can donate a hydrogen bond.
H-bond acceptors: 5calculated · chemistry engine; Atoms that can accept a hydrogen bond.
Rotatable bonds: 2calculated · chemistry engine; Single bonds the molecule can freely twist around.
Molar refractivity: 79.6254 cm³/molcalculated · chemistry engine; Relates to the molecule's polarisability.
Fraction sp³ carbons: 0.1667calculated · chemistry engine; Share of carbon atoms with tetrahedral bonding.
QED drug-likeness: 0.5306calculated · chemistry engine; Quantitative estimate of drug-likeness (0–1).

What it is made of

Elements

C Carbon12 atoms · 34.2% by mass
F Fluorine6 atoms · 27.1% by mass
Cl Chlorine2 atoms · 16.8% by mass
N Nitrogen4 atoms · 13.3% by mass
S Sulfur1 atom · 7.6% by mass
H Hydrogen4 atoms · 1.0% 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: 25
Total atoms, hydrogen included: 29
Rings: 2
Aromatic rings: 2
Stereocentres: 0
Formal charge: 0

Functional groups

Primary aromatic amine
An –NH2 group attached directly to an aromatic ring, as in aniline. Much less basic than an alkyl amine, because the lone pair is delocalised into the ring.
Nitrile
A carbon–nitrogen triple bond.
Halide (C–X)
A halogen atom attached to carbon.
Aromatic ring
A flat six-membered ring with delocalised electrons.
Aromatic ring (five-membered)
A flat five-membered ring with delocalised electrons, such as furan, thiophene or pyrrole.

Matched by structural pattern, not by a measurement.

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 Fipronil sulfide yet.

Other names for it

No systematic name is recorded.

The sources also call it fipronil-sulfide, Fipronil EP Impurity A;<br>Fipronil Sulfide, Fipronil-sulfide 10 |Ig/mL in Acetonitrile, Fipronil-sulfide 1000 microg/mL in Acetone, Fipronil-sulfide 10 microg/mL in Acetonitrile, Fipronil-sulfide 100 |Ig/mL in Acetonitrile, Fipronil-sulfide 100 microg/mL in Acetonitrile, Fipronil sulfide, PESTANAL(R), analytical standard.

Structurally related

Nothing structurally close to Fipronil sulfide has a page here yet.

Where these values came from

chemistry engine
structure perception

compound record.

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.