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CAS 505-29-3 1,4-Dithiane molecular structure lightbox
CAS RN: 505-29-3

1,4-Dithiane

  • Product code: SSC-157044
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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: 5g
  • Available purity: ＞97%
  • 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 505-29-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shenzhen Inquiry

505-29-3 / 1,4-dithiane

Standard CAS: 505-29-3 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
505-29-3
Multi CAS
No
Molecular Formula
C4H8S2
Molecular Weight
120.200000
Exact Mass
120.006743
InChI
InChI=1S/C4H8S2/c1-2-6-4-3-5-1/h1-4H2
InChIKey
LOZWAPSEEHRYPG-UHFFFAOYSA-N

Physical Properties

Melting Point
112.3 °C 112 - 113 °C
Boiling Point
115.6 °C at 60 mm Hg 199.00 to 200.00 °C. @ 760.00 mm Hg
Physical Description
White solid; [HSDB] White solid with a strong offensive odor; Solid white to off-white crystals
Appearance
White crystals
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
6
Fraction Csp3
1
H-bond acceptors
2
Molar refractivity
34.65
TPSA
50.6000

LogP / Solubility

WLOGP
1.47
MLOGP
1.28
XLogP3
1.3
Consensus LogP
1.35
Log S (ESOL)
-1.51
Class (ESOL)
Soluble
Log S (Ali)
-1.6
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.66
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)
-2.41

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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