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CAS 1689-78-7 2-T-BUTYLTHIOPHENE molecular structure lightbox
CAS RN: 1689-78-7

2-T-BUTYLTHIOPHENE

  • Product code: SSC-073596
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g
  • Available purity: Tech. 90%
  • Inventory rows with stock: 2
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1689-78-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g Tech. 90% 1 In Stock Hong Kong Inquiry
0.25g Tech. 90% 1 In Stock Beijing Inquiry
1g Tech. 90% 0 Out of Stock Hong Kong Inquiry

1689-78-7 / 2-tert-butylthiophene

Standard CAS: 1689-78-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1689-78-7
Multi CAS
No
Molecular Formula
C8H12S
Molecular Weight
140.250000
Exact Mass
140.065972
SMILES
CC(C)(C)C1=CC=CS1
InChI
InChI=1S/C8H12S/c1-8(2,3)7-5-4-6-9-7/h4-6H,1-3H3
InChIKey
SWCDOJGIOCVXFM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
43.02
TPSA
28.2000

LogP / Solubility

WLOGP
3.05
MLOGP
2.67
XLogP3
3.3
Consensus LogP
3.01
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.91
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.1
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.41

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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