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CAS 104499-99-2 2,2′:5′,2”-Terthiophene, 5,5”-diiodo- molecular structure lightbox
CAS RN: 104499-99-2

2,2′:5′,2”-Terthiophene, 5,5”-diiodo-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260105 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS104499-99-2
  • Purity/Analytical Methods: >99.0%
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104499-99-2 / 2,5-bis(5-iodothiophen-2-yl)thiophene

5,5''-Diiodo-2,2':5',2''-terthiophene | 2,2':5',2''-Terthiophene, 5,5''-diiodo- | DTXSID50146508

Standard CAS: 104499-99-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
104499-99-2
Multi CAS
Yes
Molecular Formula
C12H6I2S3
Molecular Weight
500.200000
Exact Mass
499.772110
SMILES
C1=C(SC(=C1)C2=CC=C(S2)I)C3=CC=C(S3)I
InChI
InChI=1S/C12H6I2S3/c13-11-5-3-9(16-11)7-1-2-8(15-7)10-4-6-12(14)17-10/h1-6H
InChIKey
UBTCAGOSLSIKMP-UHFFFAOYSA-N
Synonyms
5,5''-Diiodo-2,2':5',2''-terthiophene 2,2':5',2''-Terthiophene, 5,5''-diiodo- DTXSID50146508 RefChem:242362 DTXCID0068999

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
15
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
96.38
TPSA
84.7000

LogP / Solubility

WLOGP
6.41
MLOGP
5.68
XLogP3
5.7
Consensus LogP
5.93
Log S (ESOL)
-7.5
Class (ESOL)
Insoluble
Log S (Ali)
-8.29
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.48
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.22

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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