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CAS 1242077-07-1 2,6-Bis(trimethylstannyl)benzo[1,2-b:4,5-b’]dithiophene molecular structure lightbox
CAS RN: 1242077-07-1

2,6-Bis(trimethylstannyl)benzo[1,2-b:4,5-b’]dithiophene

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251119 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1242077-07-1
  • Purity/Analytical Methods: >99.0%
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1242077-07-1 / trimethyl-(2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl)stannane

Standard CAS: 1242077-07-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1242077-07-1
Multi CAS
No
Molecular Formula
C16H22S2Sn2
Molecular Weight
515.900000
Exact Mass
515.920100
SMILES
C[Sn](C)(C)C1=CC2=CC3=C(C=C2S1)C=C(S3)[Sn](C)(C)C
InChI
InChI=1S/C10H4S2.6CH3.2Sn/c1-3-11-9-6-8-2-4-12-10(8)5-7(1)9;;;;;;;;/h1-2,5-6H;6*1H3;;
InChIKey
NSJUTGAFHWENGR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
103.17
TPSA
56.5000

LogP / Solubility

WLOGP
5.21
MLOGP
4.62
XLogP3
5.21
Consensus LogP
5.01
Log S (ESOL)
-6.63
Class (ESOL)
Insoluble
Log S (Ali)
-7.55
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.57
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-2.17

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
1.5

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