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CAS 113728-71-5 α-Octithiophene molecular structure lightbox
CAS RN: 113728-71-5

α-Octithiophene

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Batchno.20251208 100mg Out of stock Inquiry
  • Product code: ICTO0313
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113728-71-5 / 2-thiophen-2-yl-5-[5-[5-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene

DTXSID70464271 | 1~2~,2~2~:2~5~,3~2~:3~5~,4~2~:4~5~,5~2~:5~5~,6~2~:6~5~,7~2~:7~5~,8~2~-Octithiophene | RefChem:1058578

Standard CAS: 113728-71-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
113728-71-5
Multi CAS
Yes
Molecular Formula
C32H18S8
Molecular Weight
659.000000
Exact Mass
657.917420
SMILES
C1=CSC(=C1)C2=CC=C(S2)C3=CC=C(S3)C4=CC=C(S4)C5=CC=C(S5)C6=CC=C(S6)C7=CC=C(S7)C8=CC=CS8
InChI
InChI=1S/C32H18S8/c1-3-19(33-17-1)21-5-7-23(35-21)25-9-11-27(37-25)29-13-15-31(39-29)32-16-14-30(40-32)28-12-10-26(38-28)24-8-6-22(36-24)20-4-2-18-34-20/h1-18H
InChIKey
GCMCTPRNKVKGCY-UHFFFAOYSA-N
Synonyms
DTXSID70464271 1~2~,2~2~:2~5~,3~2~:3~5~,4~2~:4~5~,5~2~:5~5~,6~2~:6~5~,7~2~:7~5~,8~2~-Octithiophene RefChem:1058578 DTXCID60415090 alpha-Octithiophene

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
40
Rotatable bonds
7
H-bond acceptors
8
Molar refractivity
187.51
TPSA
226.0000

LogP / Solubility

WLOGP
13.85
MLOGP
12.24
XLogP3
11.2
Consensus LogP
12.43
Log S (ESOL)
-12.93
Class (ESOL)
Insoluble
Log S (Ali)
-14.96
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-16.28
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)
3.09

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
6.5

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