CAS RN: 16128-68-0
1,2-Butanedithiol
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
- Product code: ICTB4071
- Purity/Analytical Methods: >97.0%(GC)
16128-68-0 / butane-1,2-dithiol
Basic Information
CAS
16128-68-0
Multi CAS
No
Molecular Formula
C4H10S2
Molecular Weight
122.300000
Exact Mass
122.022393
SMILES
CCC(CS)S
InChI
InChI=1S/C4H10S2/c1-2-4(6)3-5/h4-6H,2-3H2,1H3
InChIKey
LFTMJBWNOFFSRW-UHFFFAOYSA-N
Physical Properties
Boiling Point
77.00 °C. @ 28.00 mm Hg
Density
1.039 (d20/4)
Physical Description
liquid with sulfury, roasted meat odour
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
6
Fraction Csp3
1
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
36.92
TPSA
2.0000
LogP / Solubility
WLOGP
1.62
MLOGP
1.42
XLogP3
1.8
Consensus LogP
1.61
Log S (ESOL)
-1.49
Class (ESOL)
Soluble
Log S (Ali)
-1.74
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.04
Class (SILICOS-IT)
Moderately 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)
-2.31
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
2
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364
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- Purity/Analytical method: >97.0%(GC)(T)
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