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: 500g
- Available purity: ＞97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 500g | ＞97% | 0 Out of Stock | Beijing | Inquiry |
544-40-1 / 1-butylsulfanylbutane
Basic Information
CAS
544-40-1
Multi CAS
No
Molecular Formula
C8H18S
Molecular Weight
146.300000
Exact Mass
146.112922
InChI
InChI=1S/C8H18S/c1-3-5-7-9-8-6-4-2/h3-8H2,1-2H3
InChIKey
HTIRHQRTDBPHNZ-UHFFFAOYSA-N
Physical Properties
Melting Point
-80 °C
Boiling Point
182.00 to 189.00 °C. @ 760.00 mm Hg
Density
0.832-0.840
Physical Description
Liquid; [Merck Index] Light yellow liquid with a stench;
Liquid
colourless to pale yellow liquid with repulsive odour
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
1
Rotatable bonds
6
H-bond acceptors
1
Molar refractivity
47.14
TPSA
25.3000
LogP / Solubility
WLOGP
3.32
MLOGP
2.91
XLogP3
3.4
Consensus LogP
3.21
Log S (ESOL)
-2.44
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.16
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.09
Class (SILICOS-IT)
Slightly 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)
-1.26
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
1.5
