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Phenyl Isothiocyanate

An aromatic compound, C7H5NS, 135.191 g/mol.

verified record, Organic — aromatic compound, 2 measured properties

Identifiers

Molecular formula
C₇H₅NS
Molecular weight
135.191 g/mol
Exact mass
135.01427 g/mol
IUPAC name
isothiocyanatobenzene
SMILES
S=C=Nc1ccccc1
InChI
InChI=1S/C7H5NS/c9-6-8-7-4-2-1-3-5-7/h1-5H
InChIKey
QKFJKGMPGYROCL-UHFFFAOYSA-N
Open in ReactionLensUse in reaction prediction

Measured properties

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

Vapor Pressure
1.5 [mmHg]measured · Haz-Map, Information on Hazardous Chemicals and Occupational Diseases
LogP
3.25measured · SangsterLogP

Calculated properties

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

Molecular weight
135.19 g/molcalculated · reference compound database
Average mass of one molecule, from reference compound database.
Exact mass
135.01427034 Dacalculated · reference compound database
Mass of the most common isotopic form.
XLogP3
3.3calculated · reference compound database
Estimated oil/water partition, computed by reference compound database.
Polar surface area
44.5 Ųcalculated · reference compound database
Polar surface area as computed by reference compound database.
Complexity
121calculated · reference compound database
A rough measure of how intricate the structure is.
H-bond donors
0calculated · reference compound database
H-bond acceptors
2calculated · reference compound database
logP
2.4209calculated · chemistry engine
Estimated preference for oil over water. Higher means more oil-like.
Topological polar surface area
12.36 Ųcalculated · 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
2calculated · chemistry engine
Atoms that can accept a hydrogen bond.
Rotatable bonds
1calculated · chemistry engine
Single bonds the molecule can freely twist around.
Molar refractivity
41.128 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
0.4252calculated · chemistry engine
Quantitative estimate of drug-likeness (0–1).

What it is made of

Elements

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
14
Rings
1
Aromatic rings
1
Stereocentres
0
Formal charge
0

Functional groups

  • Aromatic ring

    A flat six-membered ring with delocalised electrons.

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 Phenyl Isothiocyanate yet.

Other names for it

The systematic name on this record is isothiocyanatobenzene.

The sources also call it Isothiocyanatobenzene, Phenylisothiocyanate, PITC, Thiocarbanil, Benzene, isothiocyanato-, Phenylsenfoel, Isothiocyanic acid phenyl ester, Benzene-1-isothiocyanate, Phenyl thioisocyanate, Isothiocyanic acid, phenyl ester, Fenylisothiokyanat.

Structurally related

Nothing structurally close to Phenyl Isothiocyanate has a page here yet.

Seen alongside it in reaction records

Molecules that appear in the same recorded reactions as Phenyl Isothiocyanate. 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.

1,2-Dichloroethane

used as a reactant

C₂H₄Cl₂, 98.96 g/mol.

1-(1,3,4,6,7,11b-Hexahydro-2H-benzo[a]quinolizin-2-yl)-3-phenylthiourea

formed as a product

C₂₀H₂₃N₃S, 337.492 g/mol.

1,1-Dichloroethane

used as a reactant

C₂H₄Cl₂, 98.96 g/mol.

1,3-Dihydro-2H-isoindol-2-amine

used as a reactant

C₈H₁₀N₂, 134.182 g/mol.

1-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-4-phenylthiosemicarbazide

formed as a product

C₁₅H₁₃N₅OS, 311.37 g/mol.

Where these values came from

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.

Where to next

More molecules under P

The rest of this shelf, a hundred names at a time.

Molar mass calculator

Work with C7H5NS in a calculation, with every element's contribution shown.

Molarity calculator

Grams of Phenyl Isothiocyanate for a volume and a concentration, or the concentration a mass gives.

Open in ReactionLens

The full record in the workstation: every atom, every bond, and the reactions it appears in.