CAS RN: 13679-85-1
2-Methyl-3-tetrahydrothiophenone
Product Availability
Choose a grade to view its available package options.
8 package records6 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20251125 | 100g | Out of stock | Inquiry | ||
| Batchno.20251025 | 100g | Out of stock | 5-7 business days | Inquiry | |
| Batchno.20260602 | 1g | In stock | Shanghai | Inquiry | |
| Batchno.20250419 | 1g | In stock | Shanghai, Shandong, Guangdong | Inquiry | |
| Batchno.20250117 | 25g | In stock | Chengdu | Inquiry | |
| Batchno.20250622 | 25g | In stock | Shandong | Inquiry | |
| Batchno.20250516 | 5g | In stock | Shanghai | Inquiry | |
| Batchno.20251120 | 5g | In stock | Shanghai, Shandong, Hebei | Inquiry |
- Product code: SSC-045818
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: 25g, 100g
- 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.
13679-85-1 / 2-methylthiolan-3-one
Basic Information
CAS
13679-85-1
Multi CAS
No
Molecular Formula
C5H8OS
Molecular Weight
116.180000
Exact Mass
116.029586
SMILES
CC1C(=O)CCS1
InChI
InChI=1S/C5H8OS/c1-4-5(6)2-3-7-4/h4H,2-3H2,1H3
InChIKey
YMZZPMVKABUEBL-UHFFFAOYSA-N
Physical Properties
Density
0.958-0.970
Computed Properties
Structural Parameters
Heavy atom count
7
Fraction Csp3
0.8
H-bond acceptors
2
Molar refractivity
31.54
TPSA
17.07
LogP / Solubility
WLOGP
1.08
MLOGP
0.94
XLogP3
0.8
Consensus LogP
0.94
Log S (ESOL)
-1.24
Class (ESOL)
Soluble
Log S (Ali)
-1.29
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.31
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)
-2.66
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (89.3%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501
