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CAS 13702-09-5 Propargyl Sulfide molecular structure lightbox
CAS RN: 13702-09-5

Propargyl Sulfide

  • Product code: SSC-046529
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 13702-09-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

13702-09-5 / 3-prop-2-ynylsulfanylprop-1-yne

Standard CAS: 13702-09-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
13702-09-5
Multi CAS
No
Molecular Formula
C6H6S
Molecular Weight
110.180000
Exact Mass
110.019021
SMILES
C#CCSCC#C
InChI
InChI=1S/C6H6S/c1-3-5-7-6-4-2/h1-2H,5-6H2
InChIKey
XPTMJJIPRSWBDK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
7
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
34.99
TPSA
25.3000

LogP / Solubility

WLOGP
0.99
MLOGP
0.86
XLogP3
1.1
Consensus LogP
0.98
Log S (ESOL)
-1.01
Class (ESOL)
Soluble
Log S (Ali)
-1.18
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.43
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)
-2.69

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
1.5

Safety & Transport

Pictogram(s)
Flammable Irritant
Signal
Warning
GHS Hazard Statements
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P264, P264+P265, P280, P302+P352, P303+P361+P353, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P235, and P501

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