2-Cyano-3-methyl-2-butylbenzodithiolate

Inquiry

Molecular Formula:

C13H15NS2

Molecular Weight:

249.40

CAS Number:

1823268-46-7

Catalog Number:

1823268-46-7

Product Information

Molecular Formula:

C13H15NS2

Molecular Weight:

249.40

Description

2-Cyano-3-methyl-2-butylbenzodithiolate, an organic compound exemplifying potentiality for pharmacological advancements, operates as a consequential intermediary in the synthesis of diverse medicinal and pharmaceutical concoctions. Specifically, it contributes to the formulation of therapeutics targeting cardiovascular maladies and neuropathological ailments.

Synonyms

2-Cyano-3-methylbutan-2-yl benzodithioate

IUPAC Name

(2-cyano-3-methylbutan-2-yl) benzenecarbodithioate

Canonical SMILES

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

InChI

InChI=1S/C13H15NS2/c1-10(2)13(3,9-14)16-12(15)11-7-5-4-6-8-11/h4-8,10H,1-3H3

InChI Key

PRUSTQNVWGJNSO-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.
P280:
Wear protective gloves/protective clothing/eye protection/face protection.
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.

Computed Properties

XLogP3

4.3

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

249.06459183 g/mol

Monoisotopic Mass

249.06459183 g/mol

Topological Polar Surface Area

81.2Å²

Heavy Atom Count

Formal Charge

Complexity

296

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)

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The dilution calculator equation

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

This equation is commonly abbreviated as: C₁V₁ = C₂V₂

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2-Cyano-3-methyl-2-butylbenzodithiolate

Product Information

Safety Information

Computed Properties

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