2-Cyano-2-pentylbenzodithiolate

Inquiry

Molecular Formula:

C13H15NS2

Molecular Weight:

249.40

CAS Number:

1823273-83-1

Catalog Number:

1823273-83-1

Product Information

Molecular Formula:

C13H15NS2

Molecular Weight:

249.40

Description

2-Cyano-2-pentylbenzodithiolate is a selenol protecting reagent used in the synthesis of potential anticancer drugs. It assists in delivering pharmacologically active selenium, which contributes to cytotoxic effects on cancer cells.

Synonyms

2-Cyanopentan-2-ylbenzodithioate; 2-Cyanopentan-2-yl benzodithioate; 1-cyano-1-methylbutyl benzenecarbodithioate

IUPAC Name

2-cyanopentan-2-yl benzenecarbodithioate

Canonical SMILES

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

InChI

InChI=1S/C13H15NS2/c1-3-9-13(2,10-14)16-12(15)11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3

InChI Key

AACUPDVJEGBEST-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

P101:
If medical advice is needed, have product container or label at hand.
P102:
Keep out of reach of children.
P103:
Read label before use.
P231:
Handle under inert gas.
P235:
Keep cool.
P305+P351+P338:
IF IN EYES:
Rinse cautiously with water for several minutes.
Remove contact lenses if present and easy to do. Continue rinsing.
P403+P233:
Store in a well ventilated place.
Keep container tightly closed.
P410:
Protect from sunlight.
P501:
Dispose of contents/container in accordance with local/regional/national/international regulations.

Computed Properties

XLogP3

4.2

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

286

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

Concentration _(start)

Volume _(start)

Concentration _(final)

Volume _(final)

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2-Cyano-2-pentylbenzodithiolate

Product Information

Safety Information

Computed Properties

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