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CAS 101306-11-0 2,3′:4′,2”-terthiophene molecular structure lightbox
CAS RN: 101306-11-0

2,3′:4′,2”-terthiophene

  • Product code: SSC-002157
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 101306-11-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

101306-11-0 / 3,4-dithiophen-2-ylthiophene

2,3':4',2''-Terthiophene | CHEBI:50089 | DTXSID00327901

Standard CAS: 101306-11-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
101306-11-0
Multi CAS
No
Molecular Formula
C12H8S3
Molecular Weight
248.400000
Exact Mass
247.978814
SMILES
C1=CSC(=C1)C2=CSC=C2C3=CC=CS3
InChI
InChI=1S/C12H8S3/c1-3-11(14-5-1)9-7-13-8-10(9)12-4-2-6-15-12/h1-8H
InChIKey
XMTNPHVYRJHQFV-UHFFFAOYSA-N
Synonyms
2,3':4',2''-Terthiophene CHEBI:50089 DTXSID00327901 RefChem:81150 DTXCID00279012

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
15
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
70.95
TPSA
84.7000

LogP / Solubility

WLOGP
5.21
MLOGP
4.59
XLogP3
4.3
Consensus LogP
4.7
Log S (ESOL)
-5.27
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.35
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.83
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.54

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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