2-Cyano-2-butylbenzodithiolate

Inquiry

Molecular Formula:

C12H13NS2

Molecular Weight:

235.37

CAS Number:

220182-83-2

Catalog Number:

220182-83-2

Product Information

Molecular Formula:

C12H13NS2

Molecular Weight:

235.37

Description

2-Cyano-2-butylbenzodithiolate is a crucial intermediate in biomedicine, primarily utilized in the synthesis of various pharmaceutical drugs. It plays a pivotal role in formulating medications such as triclabendazole for treating diseases like fascioliasis and paragonimiasis.

Synonyms

2-Cyanobutan-2-yl benzenecarbodithioate; 2-Cyanobutan-2-yl benzodithioate; Benzenecarbodithioic acid, 1-cyano-1-methylpropyl ester; 2-cyano-2-butyl dithiobenzoate; starbld0019396; 2-Cyano-2-butylbenzodithiolate; Dithiobenzoic acid 2-cyanobutane-2-yl ester; 1-CYANO-1-METHYLPROPYL BENZENECARBODITHIOATE

IUPAC Name

2-cyanobutan-2-yl benzenecarbodithioate

Canonical SMILES

CCC(C)(C#N)SC(=S)C1=CC=CC=C1

InChI

InChI=1S/C12H13NS2/c1-3-12(2,9-13)15-11(14)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3

InChI Key

PLCFUVHOKGMNCT-UHFFFAOYSA-N

Appearance

dark red liq.

Safety Information

Hazards

H315:
Causes skin irritation.
H319:
Causes serious eye irritation.
H335:
May cause respiratory irritation.

Precautionary Statement

P231:
Handle under inert gas.
P235:
Keep cool.
P262:
Do not get in eyes, on skin, or on clothing.
P305+P351+P338:
IF IN EYES:
Rinse cautiously with water for several minutes.
Remove contact lenses if present and easy to do. Continue rinsing.
P410:
Protect from sunlight.
P501:
Dispose of contents/container in accordance with local/regional/national/international regulations.

Computed Properties

XLogP3

3.8

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

235.04894177 g/mol

Monoisotopic Mass

235.04894177 g/mol

Topological Polar Surface Area

81.2Å²

Heavy Atom Count

Formal Charge

Complexity

273

Isotope Atom Count

Defined Atom Stereocenter Count

Undefined Atom Stereocenter Count

Defined Bond Stereocenter Count

Undefined Bond Stereocenter Count

Covalently-Bonded Unit Count

Compound Is Canonicalized

Yes

The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

Mass

Concentration

Volume

Molecular Weight *

Calculate

The dilution calculator equation

Concentration _(start) × Volume _(start) = Concentration _(final) × Volume _(final)

This equation is commonly abbreviated as: C₁V₁ = C₂V₂

Concentration _(start)

Volume _(start)

Concentration _(final)

Volume _(final)

Calculate

2-Cyano-2-butylbenzodithiolate

Product Information

Safety Information

Computed Properties

Related Products