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: 25g
- 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 |
|---|---|---|---|---|
| 25g | ≥97% | 0 Out of Stock | Shenzhen | Inquiry |
2051-05-0 / dipentyl sulfite
Basic Information
CAS
2051-05-0
Multi CAS
No
Molecular Formula
C10H22O3S
Molecular Weight
222.350000
Exact Mass
222.128966
SMILES
CCCCCOS(=O)OCCCCC
InChI
InChI=1S/C10H22O3S/c1-3-5-7-9-12-14(11)13-10-8-6-4-2/h3-10H2,1-2H3
InChIKey
QHKKGWHSXSIVAJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
1
Rotatable bonds
10
H-bond acceptors
3
Molar refractivity
59.1
TPSA
35.53
LogP / Solubility
WLOGP
2.98
MLOGP
2.62
XLogP3
3.8
Consensus LogP
3.13
Log S (ESOL)
-2.44
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.53
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.78
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)
-1.96
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
