CAS RN: 13327-56-5
Ethyl 3-(Methylthio)propionate
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: SSC-039950
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: 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.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 100g | ≥97% | 0 Out of Stock | Shenzhen | Inquiry |
13327-56-5 / ethyl 3-methylsulfanylpropanoate
Basic Information
CAS
13327-56-5
Multi CAS
No
Molecular Formula
C6H12O2S
Molecular Weight
148.230000
Exact Mass
148.055801
SMILES
CCOC(=O)CCSC
InChI
InChI=1S/C6H12O2S/c1-3-8-6(7)4-5-9-2/h3-5H2,1-2H3
InChIKey
YSNWHRKJEKWJNY-UHFFFAOYSA-N
Physical Properties
Boiling Point
196.00 to 197.00 °C. @ 760.00 mm Hg
Density
1.030-1.035
Physical Description
colourless to pale yellow liquid with onion-like, fruity, sweet odour
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.83
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
39.63
TPSA
26.3
LogP / Solubility
WLOGP
1.3
MLOGP
1.14
XLogP3
1.1
Consensus LogP
1.18
Log S (ESOL)
-1.32
Class (ESOL)
Soluble
Log S (Ali)
-1.72
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.18
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)
-2.7
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
GHS Hazard Statements
Not Classified
Reported as not meeting GHS hazard criteria by 168 of 173 companies (only 2.9% companies provided GHS information). For more detailed information, please visit ECHA C&L website.
