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CAS 65016-63-9 3-Nonylthiophene molecular structure lightbox
CAS RN: 65016-63-9

3-Nonylthiophene

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250311 200mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: ICTN0533
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65016-63-9 / 2-nonylthiophene

Standard CAS: 65016-63-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
65016-63-9
Multi CAS
Yes
Molecular Formula
C13H22S
Molecular Weight
210.380000
Exact Mass
210.144222
InChI
InChI=1S/C13H22S/c1-2-3-4-5-6-7-8-10-13-11-9-12-14-13/h9,11-12H,2-8,10H2,1H3
InChIKey
QOSKQHAWPOHNBS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.69
Rotatable bonds
8
H-bond acceptors
1
Molar refractivity
66.02
TPSA
28.2000

LogP / Solubility

WLOGP
5.04
MLOGP
4.44
XLogP3
6
Consensus LogP
5.16
Log S (ESOL)
-4.06
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.92
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.17
Class (SILICOS-IT)
Insoluble

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)
-0.42

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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