1,3-Propanedithiol

Product Information

Molecular Formula:
C3H8S2
Molecular Weight:
108.23
Description
1,3-Propanedithiol (CAS# 109-80-8) is a dithiol that is a useful reagent in synthetic preparations. It is widely used for protection of carbonyl containing compounds. 1,3-Propanedithiol is also used in the synthesis of aminoalkynyldithianes calcium channel blockers.
Synonyms
propane-1,3-dithiol
IUPAC Name
propane-1,3-dithiol
Canonical SMILES
C(CS)CS
InChI
InChI=1S/C3H8S2/c4-2-1-3-5/h4-5H,1-3H2
InChI Key
ZJLMKPKYJBQJNH-UHFFFAOYSA-N
Boiling Point
170 °C
Melting Point
-79 °C
Flash Point
61 °C
Purity
99 %
Density
1.078 g/mL at 25 °C (lit.)
Solubility
less than 1 mg/mL at 70 °F
Appearance
Colorless to light yellow to light orange clear liquid
Application
Used as a reagent in the manufacture of thioketals and thioacetals; Used as a flavoring agent.
Refractive Index
1.539 (lit.)
LogP
1.23610
Vapor Pressure
16.3 mmHg at 28 °F ; 22.8 mmHg at 77 °F; 34.6 mmHg at 108 °F

Safety Information

Hazards
H302:
Harmful if swallowed.
H315:
Causes skin irritation.
H319:
Causes serious eye irritation.
Precautionary Statement
P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word
Warning

Computed Properties

XLogP3
1.2
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
2
Exact Mass
108.00674260 g/mol
Monoisotopic Mass
108.00674260 g/mol
Topological Polar Surface Area
2Ų
Heavy Atom Count
5
Formal Charge
0
Complexity
12.4
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

Patents

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CN-113980273-A Liquid crystal elastomer driver and preparation method thereof 2021-10-21
CN-114023886-A Lead sulfide quantum dot/polymer hybrid solar cell and preparation method thereof 2021-10-12
CN-113854473-A Method for preparing low-arsenic oyster protein peptide by adsorption of targeting nano silica gel material 2021-09-30
CN-113736085-A Photosensitive resin composition for photocuring 3D printing and preparation method and application thereof 2021-09-29

Literatures

PMID Publication Date Title Journal
22917918 2013-01-15 A label-free electrochemiluminescence aptasensor for thrombin based on novel assembly strategy of oligonucleotide and luminol functionalized gold nanoparticles Biosensors & bioelectronics
22957582 2012-09-07 Inelastic tunneling spectroscopy of gold-thiol and gold-thiolate interfaces in molecular junctions: the role of hydrogen The Journal of chemical physics
22235210 2012-01-01 Mercury toxicity and treatment: a review of the literature Journal of environmental and public health
22557838 2012-01-01 Cartap hydrochloride poisoning: A clinical experience Indian journal of critical care medicine : peer-reviewed, official publication of Indian Society of Critical Care Medicine
22107333 2011-12-21 Interstaple dithiol cross-linking in Au25(SR)18 nanomolecules: a combined mass spectrometric and computational study Journal of the American Chemical Society
21872900 2011-11-01 Partitioning of dissolved organic matter-bound mercury between a hydrophobic surface and polysulfide-rubber polymer Water research
21067919 2010-12-15 Novel epoxide formation in the reaction of 2-bromo-3-methyl-1,4-naphthoquinone with 1,3-propanedithiol Bioorganic & medicinal chemistry letters
20608688 2010-08-16 Cross-linking of dithiols by mitomycin C Chemical research in toxicology
20691057 2010-08-06 Genetic integrity of the human Y chromosome exposed to groundwater arsenic BMC medical genomics
20590137 2010-07-29 Experimental and theoretical investigation of effect of spacer arm and support matrix of synthetic affinity chromatographic materials for the purification of monoclonal antibodies The journal of physical chemistry. B
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

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