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CAS 109-80-8 1,3-Propanedithiol molecular structure lightbox
CAS RN: 109-80-8

1,3-Propanedithiol

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8 package records8 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250221 100g In stock Shandong, Guangdong, Chongqing Inquiry
Batchno.20250802 100g In stock Shanghai, Tianjin, Wuhan Inquiry
Batchno.20250301 25g In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20250321 25g In stock Shanghai, Shandong, Hebei Inquiry
Batchno.20250318 500g In stock Shandong Inquiry
Batchno.20250110 500g In stock Shanghai, Shenzhen, Tianjin Inquiry
Batchno.20260116 5g In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20250930 5g In stock Shanghai, Shandong Inquiry
  • Product code: ICTP0763
  • Purity/Analytical Methods: >97.0%(GC)(T)
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109-80-8 / propane-1,3-dithiol

1,3-Propanedithiol | Propane-1,3-dithiol | 1,3-DIMERCAPTOPROPANE

Standard CAS: 109-80-8 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
109-80-8
Multi CAS
Yes
Molecular Formula
C3H8S2
Molecular Weight
108.230000
Exact Mass
108.006743
SMILES
C(CS)CS
InChI
InChI=1S/C3H8S2/c4-2-1-3-5/h4-5H,1-3H2
InChIKey
ZJLMKPKYJBQJNH-UHFFFAOYSA-N
Synonyms
1,3-Propanedithiol Propane-1,3-dithiol 1,3-DIMERCAPTOPROPANE Trimethylene dimercaptan Dithiotrimethyleneglycol

Physical Properties

Melting Point
-110 °F (NTP, 1992) -79 °C
Boiling Point
336 °F at 760 mmHg (NTP, 1992) 169.00 to 173.00 °C. @ 760.00 mm Hg
Density
1.0722 at 68 °F (NTP, 1992) - Denser than water; will sink 1.077-1.078 (d20/4)
Physical Description
1,3-dimercaptopropane is a clear orange oil with a disagreeable odor. (NTP, 1992) Liquid with a disagreeable odor; [Merck Index] Clear orange liquid; [NTP] Clear colorless to pale yellow liquid; Liquid liquid with odour of sulfur or meat
State
Liquid
Storage Conditions
STORAGE PRECAUTIONS: You should store this chemical under freezer conditions, and keep it away from all oxidizing materials. STORE AWAY FROM SOURCES OF IGNITION. (NTP, 1992)

Computed Properties

Structural Parameters

Heavy atom count
5
Fraction Csp3
1
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
32.32
TPSA
2.0000

LogP / Solubility

WLOGP
1.24
MLOGP
1.08
XLogP3
1.2
Consensus LogP
1.17
Log S (ESOL)
-1.16
Class (ESOL)
Soluble
Log S (Ali)
-1.34
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.63
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.5

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (16.9%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (85.7%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (83.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (83.1%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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