CAS RN: 20688-37-3
(3S,4S)-4-AMINO-1,1-DIOXO-TETRAHYDRO-1LAMBDA6-THIOPHEN-3-OL
- Product code: SSC-097427
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: ≥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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
20688-37-3 / (3S,4S)-4-amino-1,1-dioxothiolan-3-ol
Basic Information
CAS
20688-37-3
Multi CAS
No
Molecular Formula
C4H9NO3S
Molecular Weight
151.190000
Exact Mass
151.030314
SMILES
C1[C@H]([C@@H](CS1(=O)=O)O)N
InChI
InChI=1S/C4H9NO3S/c5-3-1-9(7,8)2-4(3)6/h3-4,6H,1-2,5H2/t3-,4-/m1/s1
InChIKey
REXPOWCRPFUCHS-QWWZWVQMSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
32.64
TPSA
80.39
LogP / Solubility
WLOGP
-1.9
MLOGP
-1.68
XLogP3
-2.1
Consensus LogP
-1.89
Log S (ESOL)
0.42
Class (ESOL)
Highly soluble
Log S (Ali)
0.57
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.93
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.99
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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