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CAS 33775-94-9 2-Iodothioanisole molecular structure lightbox
CAS RN: 33775-94-9

2-Iodothioanisole

  • Product code: SSC-139920
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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: 5g
  • 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 33775-94-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

33775-94-9 / 1-iodo-2-methylsulfanylbenzene

Standard CAS: 33775-94-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
33775-94-9
Multi CAS
Yes
Molecular Formula
C7H7IS
Molecular Weight
250.100000
Exact Mass
249.931320
InChI
InChI=1S/C7H7IS/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3
InChIKey
YENHZHSFWAPGIR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
50.94
TPSA
25.3000

LogP / Solubility

WLOGP
3.01
MLOGP
2.66
XLogP3
3.1
Consensus LogP
2.92
Log S (ESOL)
-3.72
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.79
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.91
Class (SILICOS-IT)
Poorly 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)
-2.11

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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