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CAS 55704-78-4 2,5-Dihydroxy-2,5-dimethyl-1,4-dithiane molecular structure lightbox
CAS RN: 55704-78-4

2,5-Dihydroxy-2,5-dimethyl-1,4-dithiane

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251105 5g / 25g / 100g / 500g Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: ICTD3785
  • Purity/Analytical Methods: >95.0%(GC)
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55704-78-4 / 2,5-dimethyl-1,4-dithiane-2,5-diol

Standard CAS: 55704-78-4 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
55704-78-4
Multi CAS
Yes
Molecular Formula
C6H12O2S2
Molecular Weight
180.300000
Exact Mass
180.027872
InChI
InChI=1S/C6H12O2S2/c1-5(7)3-10-6(2,8)4-9-5/h7-8H,3-4H2,1-2H3
InChIKey
NHKIYYMFGJBOTK-UHFFFAOYSA-N

Physical Properties

Melting Point
81.00 to 83.00 °C. @ 760.00 mm Hg
Boiling Point
326.00 to 327.00 °C. @ 760.00 mm Hg
Physical Description
white crystalline solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
46.16
TPSA
40.46

LogP / Solubility

WLOGP
0.88
MLOGP
0.78
XLogP3
0.6
Consensus LogP
0.75
Log S (ESOL)
-1.51
Class (ESOL)
Soluble
Log S (Ali)
-1.68
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.57
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)
-3.19

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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