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CAS 110134-47-9 Poly(3-hexylthiophene-2,5-diyl) (regioregular) [for organic electronics] molecular structure lightbox
CAS RN: 110134-47-9

Poly(3-hexylthiophene-2,5-diyl) (regioregular) [for organic electronics]

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  • Product code: ICTP2513
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110134-47-9 / azane;3-hexyl-2,5-dimethylthiophene

3-hexyl-2,5-dimethylthiophene amine | C12H23NS | SCHEMBL29147657

Standard CAS: 110134-47-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
110134-47-9
Multi CAS
No
Molecular Formula
C12H23NS
Molecular Weight
213.380000
Exact Mass
213.155121
SMILES
CCCCCCC1=C(SC(=C1)C)C.N
InChI
InChI=1S/C12H20S.H3N/c1-4-5-6-7-8-12-9-10(2)13-11(12)3;/h9H,4-8H2,1-3H3;1H3
InChIKey
VBAHTIULWPOZPS-UHFFFAOYSA-N
Synonyms
3-hexyl-2,5-dimethylthiophene amine C12H23NS SCHEMBL29147657 azane;3-hexyl-2,5-dimethyl-thiophene

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.67
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
66.66
TPSA
35

LogP / Solubility

WLOGP
4.65
MLOGP
4.09
XLogP3
4.65
Consensus LogP
4.46
Log S (ESOL)
-4.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.67
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.51
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.72

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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