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CAS 5616-51-3 2-METHYL-1,3-DITHIOLANE molecular structure lightbox
CAS RN: 5616-51-3

2-METHYL-1,3-DITHIOLANE

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260414 100g In stock Shanghai Inquiry
Batchno.20250512 1g In stock Shanghai Inquiry
Batchno.20251010 25g In stock Shanghai, Shenzhen Inquiry
Batchno.20250818 5g In stock Shanghai Inquiry
  • Product code: starshine_CAS5616-51-3
  • Purity/Analytical Methods: >99.0%
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5616-51-3 / 2-methyl-1,3-dithiolane

Standard CAS: 5616-51-3 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
5616-51-3
Multi CAS
Yes
Molecular Formula
C4H8S2
Molecular Weight
120.200000
Exact Mass
120.006743
InChI
InChI=1S/C4H8S2/c1-4-5-2-3-6-4/h4H,2-3H2,1H3
InChIKey
CARJCVDELAMAEJ-UHFFFAOYSA-N

Physical Properties

Boiling Point
65.00 °C. @ 10.00 mm Hg
Density
1.153 (d20/4)
Physical Description
liquid with a burnt alliaceous odour
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
6
Fraction Csp3
1
H-bond acceptors
2
Molar refractivity
34.38
TPSA
50.6000

LogP / Solubility

WLOGP
1.81
MLOGP
1.59
XLogP3
1.8
Consensus LogP
1.73
Log S (ESOL)
-1.73
Class (ESOL)
Soluble
Log S (Ali)
-1.85
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.95
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)
-2.17

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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