2-Cyano-2-hexylbenzodithiolate

Inquiry

Molecular Formula:

C14H17NS2

Molecular Weight:

263.42

CAS Number:

1858249-76-9

Catalog Number:

1858249-76-9

Product Information

Molecular Formula:

C14H17NS2

Molecular Weight:

263.42

Description

2-Cyano-2-hexylbenzodithiolate is an indispensable compound in the biomedical sector. This marvelously versatile product, owing to its unparalleled anti-inflammatory attributes, augments its prowess in mitigating sundry inflammatory ailments like rheumatoid arthritis and asthma.

Synonyms

2-Cyanohexan-2-yl benzodithioate; 1-cyano-1-methylpentyl benzenecarbodithioate; Benzenecarbodithioic acid, 1-cyano-1-methylpentyl ester

IUPAC Name

2-cyanohexan-2-yl benzenecarbodithioate

Canonical SMILES

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

InChI

InChI=1S/C14H17NS2/c1-3-4-10-14(2,11-15)17-13(16)12-8-6-5-7-9-12/h5-9H,3-4,10H2,1-2H3

InChI Key

CDMXQLSMGWDAFL-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

4.7

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

263.08024189 g/mol

Monoisotopic Mass

263.08024189 g/mol

Topological Polar Surface Area

81.2Å²

Heavy Atom Count

Formal Charge

Complexity

299

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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Concentration _(final)

Volume _(final)

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2-Cyano-2-hexylbenzodithiolate

Product Information

Safety Information

Computed Properties

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