CAS RN: 212555-23-2
(2,4,6-trimethoxyphenyl)methanethiol
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: SSC-101500
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 | Shanghai | Inquiry |
212555-23-2 / (2,4,6-trimethoxyphenyl)methanethiol
Basic Information
CAS
212555-23-2
Multi CAS
No
Molecular Formula
C10H14O3S
Molecular Weight
214.280000
Exact Mass
214.066365
SMILES
COC1=CC(=C(C(=C1)OC)CS)OC
InChI
InChI=1S/C10H14O3S/c1-11-7-4-9(12-2)8(6-14)10(5-7)13-3/h4-5,14H,6H2,1-3H3
InChIKey
WBBBQLNBASXWLG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
58.79
TPSA
27.69
LogP / Solubility
WLOGP
2.14
MLOGP
1.89
XLogP3
1.9
Consensus LogP
1.98
Log S (ESOL)
-2.57
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.86
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.31
Class (SILICOS-IT)
Poorly 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)
-2.51
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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