4-Cyano-4-(dodecylsulfanylthiocarbonyl)sulfanylpentanoic acid
Product Information
Molecular Formula
C19H33NO2S3
Molecular Weight
403.67
Description
Reversible Addition Fragmentation Chain Transfer (RAFT) Polymerization.
Synonyms
4-Cyano-4-(((dodecylthio)carbonothioyl)thio)pentanoic acid; 4-Cyano-4-[(dodecylsulfanylthiocarbonyl)sulfanyl]pentanoic acid; Pentanoic acid, 4-cyano-4-[[(dodecylthio)thioxomethyl]thio]-
IUPAC Name
4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoic acid
SMILES
CCCCCCCCCCCCSC(=S)SC(C)(CCC(=O)O)C#N
InChI
InChI=1S/C19H33NO2S3/c1-3-4-5-6-7-8-9-10-11-12-15-24-18(23)25-19(2,16-20)14-13-17(21)22/h3-15H2,1-2H3,(H,21,22)
InChI Key
RNTXYZIABJIFKQ-UHFFFAOYSA-N
Melting Point
61.0 to 65.0 °C
Purity
Min. 97 %
Appearance
White to light yellow to light orange powder to crystal
Storage
−20 °C
Refractive Index
n20/D 1.526
Safety Information
Hazards
H302+H312+H332:
Harmful if swallowed.
Harmful in contact with skin.
Harmful if inhaled.
H315:
Causes skin irritation.
H319:
Causes serious eye irritation.
Harmful if swallowed.
Harmful in contact with skin.
Harmful if inhaled.
H315:
Causes skin irritation.
H319:
Causes serious eye irritation.
Precautionary Statement
P261:
Avoid breathing dust, fumes, gas, mist, vapours, spray. [As modified by IV ATP].
P264:
Wash thoroughly after handling.
P280:
Wear protective gloves/protective clothing/eye protection/face protection.
P302+P352+P312:
IF ON SKIN:
Wash with plenty of soap and water.
Call a POISON CENTER or doctor/physician if you feel unwell.
P304+P340+P312:
IF INHALED:
Remove person to fresh air and keep comfortable for breathing.
Call a POISON CENTER or doctor/physician if you feel unwell.
P337+P313:
If eye irritation persists:
Get medical advice/attention.
Avoid breathing dust, fumes, gas, mist, vapours, spray. [As modified by IV ATP].
P264:
Wash thoroughly after handling.
P280:
Wear protective gloves/protective clothing/eye protection/face protection.
P302+P352+P312:
IF ON SKIN:
Wash with plenty of soap and water.
Call a POISON CENTER or doctor/physician if you feel unwell.
P304+P340+P312:
IF INHALED:
Remove person to fresh air and keep comfortable for breathing.
Call a POISON CENTER or doctor/physician if you feel unwell.
P337+P313:
If eye irritation persists:
Get medical advice/attention.
Signal Word
Warning
Computed Properties
XLogP3
7.6
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
17
Exact Mass
403.16734282 g/mol
Monoisotopic Mass
403.16734282 g/mol
Topological Polar Surface Area
144Ų
Heavy Atom Count
25
Formal Charge
0
Complexity
434
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
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