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CAS 98041-44-2 2-IODOPHENYL ISOTHIOCYANATE molecular structure lightbox
CAS RN: 98041-44-2

2-IODOPHENYL ISOTHIOCYANATE

  • Product code: SSC-212518
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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, 0.25g, 1g, 5g, 10g, 25g
  • Available purity: ≥97%
  • Inventory rows with stock: 6
  • 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 98041-44-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥97% 5 In Stock Shanghai Inquiry
0.25g ≥97% 5 In Stock Shanghai Inquiry
1g ≥97% 3 In Stock Shanghai Inquiry
5g ≥97% 2 In Stock Beijing Inquiry
10g ≥97% 2 In Stock Shanghai Inquiry
25g ≥97% 2 In Stock Shanghai Inquiry

98041-44-2 / 1-iodo-2-isothiocyanatobenzene

Standard CAS: 98041-44-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
98041-44-2
Multi CAS
No
Molecular Formula
C7H4InS
Molecular Weight
261.080000
Exact Mass
260.910920
InChI
InChI=1S/C7H4INS/c8-6-3-1-2-4-7(6)9-5-10/h1-4H
InChIKey
ODOTYLQYSDVPMA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
53.85
TPSA
12.36

LogP / Solubility

WLOGP
3.03
MLOGP
2.67
XLogP3
4
Consensus LogP
3.23
Log S (ESOL)
-3.74
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.89
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.99
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.16

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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