1,4-Butanediyl bis(mercaptoacetate)

Inquiry

Molecular Formula:

C8H14O4S2

Molecular Weight:

238.32

CAS Number:

10193-95-0

Catalog Number:

10193-95-0

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

368.5ºC 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

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

238.03335127 g/mol

Monoisotopic Mass

238.03335127 g/mol

Topological Polar Surface Area

54.6Å²

Heavy Atom Count

Formal Charge

Complexity

164

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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Volume _(start)

Concentration _(final)

Volume _(final)

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1,4-Butanediyl bis(mercaptoacetate)

Product Information

Safety Information

Computed Properties

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