CAS RN: 2084-18-6
3-Methyl-2-butanethiol
Product Availability
Choose a grade to view its available package options.
5 package records5 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250201 | 1g / 5g / 25ml / 25g / 100g | Confirm by inquiry | Shanghai, Shandong, Chongqing, Hebei | 5-7 business days | Inquiry |
- Product code: ICTM2141
- Purity/Analytical Methods: >98.0%(GC)
2084-18-6 / 3-methylbutane-2-thiol
Basic Information
CAS
2084-18-6
Multi CAS
No
Molecular Formula
C5H12S
Molecular Weight
104.220000
Exact Mass
104.065972
SMILES
CC(C)C(C)S
InChI
InChI=1S/C5H12S/c1-4(2)5(3)6/h4-6H,1-3H3
InChIKey
BFLXFRNPNMTTAA-UHFFFAOYSA-N
Physical Properties
Boiling Point
117.00 to 118.00 °C. @ 760.00 mm Hg
Density
0.835-0.841
Physical Description
colourless liquid with repulsive, mercaptan-like odour
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
6
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
33.29
TPSA
1.0000
LogP / Solubility
WLOGP
1.96
MLOGP
1.71
XLogP3
2.3
Consensus LogP
1.99
Log S (ESOL)
-1.66
Class (ESOL)
Soluble
Log S (Ali)
-1.83
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.08
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)
-1.96
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
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