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: 1g
- 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 |
|---|---|---|---|---|
| 1g | ≥97% | 0 Out of Stock | Beijing | Inquiry |
25676-62-4 / 2-[3-(2-sulfanylethylsulfanyl)propylsulfanyl]ethanethiol
Basic Information
CAS
25676-62-4
Multi CAS
No
Molecular Formula
C7H16S4
Molecular Weight
228.500000
Exact Mass
228.013485
SMILES
C(CSCCS)CSCCS
InChI
InChI=1S/C7H16S4/c8-2-6-10-4-1-5-11-7-3-9/h8-9H,1-7H2
InChIKey
XYHKMRNYSMEEDT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
1
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
2
Molar refractivity
66.97
TPSA
52.6000
LogP / Solubility
WLOGP
2.7
MLOGP
2.38
XLogP3
2.5
Consensus LogP
2.53
Log S (ESOL)
-2.43
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.38
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.35
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)
-2.19
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
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