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 |
1193-10-8 / 3-methyl-2,5-dihydrothiophene 1,1-dioxide
3-Methylsulfolene | 3-Methyl-3-sulfolene | Thiophene, 2,5-dihydro-3-methyl-, 1,1-dioxide
Basic Information
CAS
1193-10-8
Multi CAS
Yes
Molecular Formula
C5H8O2S
Molecular Weight
132.180000
Exact Mass
132.024501
SMILES
CC1=CCS(=O)(=O)C1
InChI
InChI=1S/C5H8O2S/c1-5-2-3-8(6,7)4-5/h2H,3-4H2,1H3
InChIKey
FAYFWMOSHFCQPG-UHFFFAOYSA-N
Synonyms
3-Methylsulfolene
3-Methyl-3-sulfolene
Thiophene, 2,5-dihydro-3-methyl-, 1,1-dioxide
3-Methyl-2,5-dihydrothiophene dioxide
1,3-Butadiene, 2-methyl-, sulfone
Physical Properties
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
0.6
H-bond acceptors
2
Molar refractivity
32.41
TPSA
34.14
LogP / Solubility
WLOGP
0.36
MLOGP
0.31
XLogP3
-0.3
Consensus LogP
0.12
Log S (ESOL)
-0.89
Class (ESOL)
Very soluble
Log S (Ali)
-0.9
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.82
Class (SILICOS-IT)
Very 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)
-3.27
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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