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CAS 104934-54-5 3-Octadecylthiophene molecular structure lightbox
CAS RN: 104934-54-5

3-Octadecylthiophene

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250804 200mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-006675
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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 104934-54-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

104934-54-5 / 3-octadecylthiophene

3-Octadecylthiophene | DTXSID20340738 | RefChem:281413

Standard CAS: 104934-54-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
104934-54-5
Multi CAS
Yes
Molecular Formula
C22H40S
Molecular Weight
336.600000
Exact Mass
336.285072
SMILES
CCCCCCCCCCCCCCCCCCC1=CSC=C1
InChI
InChI=1S/C22H40S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-20-23-21-22/h19-21H,2-18H2,1H3
InChIKey
ARFJPHXJBIEWSZ-UHFFFAOYSA-N
Synonyms
3-Octadecylthiophene DTXSID20340738 RefChem:281413 DTXCID40291819 ARFJPHXJBIEWSZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
5
Fraction Csp3
0.82
Rotatable bonds
17
H-bond acceptors
1
Molar refractivity
107.57
TPSA
28.2000

LogP / Solubility

WLOGP
8.55
MLOGP
7.54
XLogP3
11.5
Consensus LogP
9.2
Log S (ESOL)
-6.35
Class (ESOL)
Insoluble
Log S (Ali)
-8.49
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.99
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
1.3

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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