2-Cyano-2-hexylbenzodithiolate

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
0
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
6
Exact Mass
263.08024189 g/mol
Monoisotopic Mass
263.08024189 g/mol
Topological Polar Surface Area
81.2Ų
Heavy Atom Count
17
Formal Charge
0
Complexity
299
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
1
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes
The molarity calculator equation

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

The dilution calculator equation

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

This equation is commonly abbreviated as: C1V1 = C2V2

Related Products

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