2-Cyano-2-butylbenzodithiolate
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
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.
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.
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
0
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
4
Exact Mass
235.04894177 g/mol
Monoisotopic Mass
235.04894177 g/mol
Topological Polar Surface Area
81.2Ų
Heavy Atom Count
15
Formal Charge
0
Complexity
273
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
