1,4-Butanediyl bis(mercaptoacetate)

Product Information

Molecular Formula:
C8H14O4S2
Molecular Weight:
238.32
Description
1,4-Butanediyl bis(mercaptoacetate) is a key synthetic intermediate mainly used in the origin of drugs, especially those related to cardiovascular diseases.
Synonyms
1,4-BUTANEDIOL BIS(MERCAPTOACETATE); 1,4-butanedioldithioglycolate; aceticacid,mercapto-,1,4-butanediylester; butyleneglycol,bis(mercaptoacetate); mercapto-aceticacitetramethyleneester; tetramethylenebis(mercaptoacetate)
IUPAC Name
4-(2-sulfanylacetyl)oxybutyl 2-sulfanylacetate
Canonical SMILES
C(CCOC(=O)CS)COC(=O)CS
InChI
InChI=1S/C8H14O4S2/c9-7(5-13)11-3-1-2-4-12-8(10)6-14/h13-14H,1-6H2
InChI Key
IPNDIMIIGZSERC-UHFFFAOYSA-N
Boiling Point
368.5°C at 760mmHg
Purity
95%
Density
1.218g/cm3
Appearance
Colorless to Almost colorless clear liquid
Refractive Index
1.5080-1.5120

Safety Information

Hazards
H302:
Harmful if swallowed.
Precautionary Statement
P264:
Wash thoroughly after handling.
P270:
Do not eat, drink or smoke when using this product.
P301+P312+P330:
IF SWALLOWED:
Call a POISON CENTER or doctor/physician if you feel unwell.
Rinse mouth.
P501:
Dispose of contents/container in accordance with local/regional/national/international regulations.

Computed Properties

XLogP3
1.4
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
9
Exact Mass
238.03335127 g/mol
Monoisotopic Mass
238.03335127 g/mol
Topological Polar Surface Area
54.6Ų
Heavy Atom Count
14
Formal Charge
0
Complexity
164
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
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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