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: 5g
- Available purity: ≥96%
- 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 |
|---|---|---|---|---|
| 5g | ≥96% | 0 Out of Stock | Hong Kong | Inquiry |
2068-24-8 / 2-(carboxymethylsulfanylmethylsulfanyl)acetic acid
Basic Information
CAS
2068-24-8
Multi CAS
No
Molecular Formula
C5H8O4S2
Molecular Weight
196.200000
Exact Mass
195.986401
SMILES
C(C(=O)O)SCSCC(=O)O
InChI
InChI=1S/C5H8O4S2/c6-4(7)1-10-3-11-2-5(8)9/h1-3H2,(H,6,7)(H,8,9)
InChIKey
CZEVAMMETWVBOD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.6
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
2
Molar refractivity
45.05
TPSA
74.6
LogP / Solubility
WLOGP
0.58
MLOGP
0.51
XLogP3
0.8
Consensus LogP
0.63
Log S (ESOL)
-1.03
Class (ESOL)
Soluble
Log S (Ali)
-1.59
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.14
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)
-3.51
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
