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CAS 177586-41-3 2-Iododibenzothiophene molecular structure lightbox
CAS RN: 177586-41-3

2-Iododibenzothiophene

  • Product code: SSC-077641
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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: ≥98%
  • 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 177586-41-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥98% 0 Out of Stock Beijing Inquiry

177586-41-3 / 2-iododibenzothiophene

Standard CAS: 177586-41-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
177586-41-3
Multi CAS
No
Molecular Formula
C12H7IS
Molecular Weight
310.150000
Exact Mass
309.931320
SMILES
C1=CC=C2C(=C1)C3=C(S2)C=CC(=C3)I
InChI
InChI=1S/C12H7IS/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h1-7H
InChIKey
LCTVJYHYWSCJAF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
13
H-bond acceptors
1
Molar refractivity
72.05
TPSA
28.2000

LogP / Solubility

WLOGP
4.66
MLOGP
4.11
XLogP3
5
Consensus LogP
4.59
Log S (ESOL)
-5.39
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.47
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.54
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.3

Drug-likeness / Medicinal Chemistry

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

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