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CAS 16587-47-6 6-METHYLBENZOTHIOPHENE molecular structure lightbox
CAS RN: 16587-47-6

6-METHYLBENZOTHIOPHENE

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250305 50mg / 250mg / 1g Confirm by inquiry Shanghai, Hebei Inquiry
  • Product code: SSC-072432
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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: ＞97%
  • 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 16587-47-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

16587-47-6 / 6-methyl-1-benzothiophene

Standard CAS: 16587-47-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
16587-47-6
Multi CAS
No
Molecular Formula
C9H8S
Molecular Weight
148.230000
Exact Mass
148.034671
SMILES
CC1=CC2=C(C=C1)C=CS2
InChI
InChI=1S/C9H8S/c1-7-2-3-8-4-5-10-9(8)6-7/h2-6H,1H3
InChIKey
WOGMIMNVXACKEB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
9
Fraction Csp3
0.11
H-bond acceptors
1
Molar refractivity
46.56
TPSA
28.2000

LogP / Solubility

WLOGP
3.21
MLOGP
2.82
XLogP3
3.3
Consensus LogP
3.11
Log S (ESOL)
-3.45
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.09
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.29
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.35

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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