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CAS 16494-40-9 2-Iodo-3-methylthiophene molecular structure lightbox
CAS RN: 16494-40-9

2-Iodo-3-methylthiophene

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5 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250927 100g Out of stock Inquiry
Batchno.20260113 1g In stock Shanghai Inquiry
Batchno.20260531 1g / 5g / 25g Out of stock 8-10 business days Inquiry
Batchno.20250526 25g In stock Shanghai Inquiry
Batchno.20250429 5g In stock Shanghai Inquiry
  • Product code: starshine_CAS16494-40-9
  • Purity/Analytical Methods: >99.0%
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16494-40-9 / 2-iodo-3-methylthiophene

Standard CAS: 16494-40-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
16494-40-9
Multi CAS
No
Molecular Formula
C5H5IS
Molecular Weight
224.060000
Exact Mass
223.915670
SMILES
CC1=C(SC=C1)I
InChI
InChI=1S/C5H5IS/c1-4-2-3-7-5(4)6/h2-3H,1H3
InChIKey
MQICPBFMKDHSHJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
7
Aromatic heavy atom count
5
Fraction Csp3
0.2
H-bond acceptors
1
Molar refractivity
41.77
TPSA
28.2000

LogP / Solubility

WLOGP
2.66
MLOGP
2.34
XLogP3
2.7
Consensus LogP
2.57
Log S (ESOL)
-3.43
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.32
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.33
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)
-2.2

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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