CAS RN: 53916-77-1
2H-Thiopyran-2-carboxylicacid,tetrahydro-(9CI)
- Product code: SSC-161333
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.05g, 0.1g, 0.25g, 1g, 5g
- Available purity: >95%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.05g | >95% | 1 In Stock | Beijing | Inquiry |
| 0.1g | >95% | 1 In Stock | Shanghai | Inquiry |
| 0.25g | >95% | 1 In Stock | Beijing | Inquiry |
| 1g | >95% | 1 In Stock | Shenzhen | Inquiry |
| 5g | >95% | 0 Out of Stock | Shanghai | Inquiry |
53916-77-1 / thiane-2-carboxylic acid
Basic Information
CAS
53916-77-1
Multi CAS
No
Molecular Formula
C6H10O2S
Molecular Weight
146.210000
Exact Mass
146.040151
InChI
InChI=1S/C6H10O2S/c7-6(8)5-3-1-2-4-9-5/h5H,1-4H2,(H,7,8)
InChIKey
ONPZMTBFHFTVIN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.83
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
37.73
TPSA
37.3
LogP / Solubility
WLOGP
1.36
MLOGP
1.19
XLogP3
1.3
Consensus LogP
1.28
Log S (ESOL)
-1.54
Class (ESOL)
Soluble
Log S (Ali)
-1.74
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.86
Class (SILICOS-IT)
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)
-2.65
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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