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CAS 3517-99-5 1-(Methylsulfinyl)-4-methoxybenzene molecular structure lightbox
CAS RN: 3517-99-5

1-(Methylsulfinyl)-4-methoxybenzene

  • Product code: SSC-142016
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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
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 3517-99-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

3517-99-5 / 1-methoxy-4-methylsulfinylbenzene

Standard CAS: 3517-99-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
3517-99-5
Multi CAS
No
Molecular Formula
C8H10O2S
Molecular Weight
170.230000
Exact Mass
170.040151
InChI
InChI=1S/C8H10O2S/c1-10-7-3-5-8(6-4-7)11(2)9/h3-6H,1-2H3
InChIKey
XSFFUNMJITWEEA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
45.33
TPSA
26.3

LogP / Solubility

WLOGP
1.43
MLOGP
1.26
XLogP3
1
Consensus LogP
1.23
Log S (ESOL)
-2.07
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.99
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.2
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)
-2.74

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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