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: 0.1g, 0.25g, 1g, 5g, 10g
- Available purity: >95%
- Inventory rows with stock: 5
- 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 |
|---|---|---|---|---|
| 0.1g | >95% | 1 In Stock | Beijing | Inquiry |
| 0.25g | >95% | 1 In Stock | Shanghai | Inquiry |
| 1g | >95% | 1 In Stock | Shenzhen | Inquiry |
| 5g | >95% | 1 In Stock | Shanghai | Inquiry |
| 10g | >95% | 1 In Stock | Shanghai | Inquiry |
2160-61-4 / 2-bromo-5-methylsulfonylthiophene
Basic Information
CAS
2160-61-4
Multi CAS
No
Molecular Formula
C5H5BrO2S2
Molecular Weight
241.100000
Exact Mass
239.891430
SMILES
CS(=O)(=O)C1=CC=C(S1)Br
InChI
InChI=1S/C5H5BrO2S2/c1-10(7,8)5-3-2-4(6)9-5/h2-3H,1H3
InChIKey
UXQCEWGVFVQJAP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
45.13
TPSA
34.14
LogP / Solubility
WLOGP
1.91
MLOGP
1.69
XLogP3
2.2
Consensus LogP
1.93
Log S (ESOL)
-2.84
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.92
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.94
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)
-2.83
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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