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: 100g
- 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 |
|---|---|---|---|---|
| 100g | ＞97% | 0 Out of Stock | Shenzhen | Inquiry |
27431-39-6 / 3-methoxybutyl 2-sulfanylacetate
Basic Information
CAS
27431-39-6
Multi CAS
No
Molecular Formula
C7H14O3S
Molecular Weight
178.250000
Exact Mass
178.066365
InChI
InChI=1S/C7H14O3S/c1-6(9-2)3-4-10-7(8)5-11/h6,11H,3-5H2,1-2H3
InChIKey
FVOSQWCSFOEXOP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.86
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
45.9
TPSA
35.53
LogP / Solubility
WLOGP
0.88
MLOGP
0.78
XLogP3
1.1
Consensus LogP
0.92
Log S (ESOL)
-1.17
Class (ESOL)
Soluble
Log S (Ali)
-1.66
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.15
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)
-3.18
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
