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: 25ml
- Available purity: ≥95%
- 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 |
|---|---|---|---|---|
| 25ml | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
25360-10-5 / 2,2,4,4-tetramethylpentane-1-thiol
Basic Information
CAS
25360-10-5
Multi CAS
No
Molecular Formula
C9H20S
Molecular Weight
160.320000
Exact Mass
160.128572
SMILES
CC(C)(C)CC(C)(C)CS
InChI
InChI=1S/C9H20S/c1-8(2,3)6-9(4,5)7-10/h10H,6-7H2,1-5H3
InChIKey
GIHYOCFYKBPKKF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
1
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
51.71
TPSA
1.0000
LogP / Solubility
WLOGP
3.38
MLOGP
2.97
XLogP3
3.8
Consensus LogP
3.38
Log S (ESOL)
-2.83
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.31
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.75
Class (SILICOS-IT)
Poorly 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)
-1.3
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
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- CAS RN: 109-80-8
- Product Code: ICTP0763
- Purity/Analytical method: >97.0%(GC)(T)
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