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CAS 6406-91-3 3-Methylbenzo[b]thiophene dioxide molecular structure lightbox
CAS RN: 6406-91-3

3-Methylbenzo[b]thiophene dioxide

  • Product code: SSC-173841
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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
  • Available purity: ≥95%
  • Inventory rows with stock: 1
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 6406-91-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 2 In Stock Shanghai Inquiry

6406-91-3 / 3-methyl-1-benzothiophene 1,1-dioxide

Standard CAS: 6406-91-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
6406-91-3
Multi CAS
No
Molecular Formula
C9H8O2S
Molecular Weight
180.230000
Exact Mass
180.024501
InChI
InChI=1S/C9H8O2S/c1-7-6-12(10,11)9-5-3-2-4-8(7)9/h2-6H,1H3
InChIKey
DCAZNDCIMXHKOS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.11
H-bond acceptors
2
Molar refractivity
47.28
TPSA
34.14

LogP / Solubility

WLOGP
1.83
MLOGP
1.61
XLogP3
1.2
Consensus LogP
1.55
Log S (ESOL)
-2.48
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.36
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.35
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)
-2.52

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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