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CAS 3125-73-3 3-Iodophenyl Isothiocyanate molecular structure lightbox
CAS RN: 3125-73-3

3-Iodophenyl Isothiocyanate

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251224 1g In stock Shanghai Inquiry
  • Product code: ICTI0985
  • Purity/Analytical Methods: >98.0%(GC)
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3125-73-3 / 1-iodo-3-isothiocyanatobenzene

Standard CAS: 3125-73-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
3125-73-3
Multi CAS
No
Molecular Formula
C7H4InS
Molecular Weight
261.080000
Exact Mass
260.910920
InChI
InChI=1S/C7H4INS/c8-6-2-1-3-7(4-6)9-5-10/h1-4H
InChIKey
LKCSXVAACHUTGC-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
4.7
Consensus LogP
3.47
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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